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PUBCHEM-ZINC06522329

 MMsINC code: MMs03780671
Type: Neutral
Formula: C12H16O3
SMILES:   Oc1cc(ccc1C(CCC(O)=O)C)C
InChI:   InChI=1/C12H16O3/c1-8-3-5-10(11(13)7-8)9(2)4-6-12(14)15/h3,5,7,9,13H,4,6H2,1-2H3,(H,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.12663  SlogP: 2.66892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132062  Sterimol/B1: 2.79481  Sterimol/B2: 2.98279  Sterimol/B3: 4.38423
  Sterimol/B4: 4.95948  Sterimol/L: 14.0264 
 
 Surface and Volume Properties
  Accessible surface: 434.642  Positive charged surface: 273.318  Negative charged surface: 161.324  Volume: 211.875
  Hydrophobic surface: 275.971  Hydrophilic surface: 158.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03780672
PUBCHEM-ZINC06522329