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NCID-ZINC05539966

 MMsINC code: MMs02471414
Type: Tautomer
Formula: C18H26O4
SMILES:   OC=1CC(CC(=O)C=1C(CCC)C1C(=O)CC(CC1=O)C)C
InChI:   InChI=1/C18H26O4/c1-4-5-12(17-13(19)6-10(2)7-14(17)20)18-15(21)8-11(3)9-16(18)22/h10-12,17,21H,4-9H2,1-3H3/t10-,11-,12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.402 g/mol  logS: -3.21748  SlogP: 3.3981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182036  Sterimol/B1: 1.969  Sterimol/B2: 3.61791  Sterimol/B3: 4.53205
  Sterimol/B4: 8.88876  Sterimol/L: 13.8609 
 
 Surface and Volume Properties
  Accessible surface: 536.339  Positive charged surface: 362.049  Negative charged surface: 174.29  Volume: 308.375
  Hydrophobic surface: 358.791  Hydrophilic surface: 177.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02471413
NCID-ZINC05539966