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PUBCHEM-ZINC05159643

 MMsINC code: MMs03215437
Type: Neutral
Formula: C18H28O3
SMILES:   OC1CCC2C3C(CCC12C)C(CCC(=O)C)C(=O)CC3
InChI:   InChI=1/C18H28O3/c1-11(19)3-4-14-12-9-10-18(2)15(6-8-17(18)21)13(12)5-7-16(14)20/h12-15,17,21H,3-10H2,1-2H3/t12-,13+,14+,15+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.419 g/mol  logS: -2.36951  SlogP: 3.1381  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0873501  Sterimol/B1: 3.16629  Sterimol/B2: 3.48827  Sterimol/B3: 3.90658
  Sterimol/B4: 5.82477  Sterimol/L: 15.3473 
 
 Surface and Volume Properties
  Accessible surface: 514.631  Positive charged surface: 371.104  Negative charged surface: 143.526  Volume: 299.625
  Hydrophobic surface: 395.717  Hydrophilic surface: 118.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.