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NCID-ZINC04721042

 MMsINC code: MMs02396873
Type: Neutral
Formula: C30H40O3
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(C(=O)\C=C\c5ccccc5)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C30H40O3/c1-20(31)33-23-15-17-29(2)22(19-23)10-11-24-25-12-13-27(30(25,3)18-16-26(24)29)28(32)14-9-21-7-5-4-6-8-21/h4-9,14,22-27H,10-13,15-19H2,1-3H3/b14-9+/t22-,23-,24-,25-,26-,27+,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.647 g/mol  logS: -9.08838  SlogP: 6.8595  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535619  Sterimol/B1: 3.11282  Sterimol/B2: 3.26055  Sterimol/B3: 3.89816
  Sterimol/B4: 8.61544  Sterimol/L: 21.5409 
 
 Surface and Volume Properties
  Accessible surface: 735.703  Positive charged surface: 483.925  Negative charged surface: 251.778  Volume: 461.125
  Hydrophobic surface: 647.574  Hydrophilic surface: 88.129
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.