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NCID-ZINC01716986

 MMsINC code: MMs02342540
Type: Neutral
Formula: C11H16O2
SMILES:   Oc1c(cc(cc1C)COCC)C
InChI:   InChI=1/C11H16O2/c1-4-13-7-10-5-8(2)11(12)9(3)6-10/h5-6,12H,4,7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -1.78728  SlogP: 2.81194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785567  Sterimol/B1: 2.0685  Sterimol/B2: 4.18703  Sterimol/B3: 4.75036
  Sterimol/B4: 4.75131  Sterimol/L: 12.9419 
 
 Surface and Volume Properties
  Accessible surface: 425.064  Positive charged surface: 303.255  Negative charged surface: 121.809  Volume: 197.625
  Hydrophobic surface: 354.541  Hydrophilic surface: 70.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.