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MDPI-ZINC03844034

 MMsINC code: MMs02177283
Type: Neutral
Formula: C34H40O4
SMILES:   O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(CC3=C)CC(OC(=O)c2ccccc
2)CC1)C
InChI:   InChI=1/C34H40O4/c1-22-20-25-21-26(37-31(35)23-10-6-4-7-11-23)16-18-33(25,2)28-17-19-34(3)27(30(22)28)14-15-29(34)38-32(36)24-12-8-5-9-13-24/h4-13,25-30H,1,14-21H2,2-3H3/t25-,26-,27-,28-,29-,30+,33-,34+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.69 g/mol  logS: -9.07399  SlogP: 7.6464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822611  Sterimol/B1: 2.83388  Sterimol/B2: 4.65388  Sterimol/B3: 5.78207
  Sterimol/B4: 9.41559  Sterimol/L: 21.8679 
 
 Surface and Volume Properties
  Accessible surface: 811.647  Positive charged surface: 500.009  Negative charged surface: 311.638  Volume: 518.625
  Hydrophobic surface: 700.417  Hydrophilic surface: 111.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.