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NCID-ZINC04217695

 MMsINC code: MMs02383322
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(CC3C)=CC(=O)CC1)C
InChI:   InChI=1/C23H34O3/c1-5-20(25)26-19-7-6-17-21-14(2)12-15-13-16(24)8-10-22(15,3)18(21)9-11-23(17,19)4/h13-14,17-19,21H,5-12H2,1-4H3/t14-,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)=132.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -5.79913  SlogP: 5.0861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100457  Sterimol/B1: 3.20796  Sterimol/B2: 3.34298  Sterimol/B3: 4.2792
  Sterimol/B4: 5.58825  Sterimol/L: 18.1236 
 
 Surface and Volume Properties
  Accessible surface: 591.693  Positive charged surface: 403.885  Negative charged surface: 187.808  Volume: 369.75
  Hydrophobic surface: 453.665  Hydrophilic surface: 138.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.