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PUBCHEM-ZINC05228686

 MMsINC code: MMs03225890
Type: Neutral
Formula: C23H32O4
SMILES:   O(C(=O)C)C1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C23H32O4/c1-13(24)17-5-6-18-16-12-21(27-14(2)25)20-11-15(26)7-9-23(20,4)19(16)8-10-22(17,18)3/h11,16-19,21H,5-10,12H2,1-4H3/t16-,17+,18+,19-,21+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -5.29541  SlogP: 4.2651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172893  Sterimol/B1: 2.71501  Sterimol/B2: 5.12101  Sterimol/B3: 5.55397
  Sterimol/B4: 5.81749  Sterimol/L: 14.5575 
 
 Surface and Volume Properties
  Accessible surface: 586.199  Positive charged surface: 388.528  Negative charged surface: 197.671  Volume: 371.5
  Hydrophobic surface: 460.563  Hydrophilic surface: 125.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.