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IBS-ZINC02120169

 MMsINC code: MMs01789998
Type: Neutral
Formula: C12H18O3
SMILES:   o1cccc1C(CCC(C)C)CC(O)=O
InChI:   InChI=1/C12H18O3/c1-9(2)5-6-10(8-12(13)14)11-4-3-7-15-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -3.31189  SlogP: 3.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165374  Sterimol/B1: 2.10163  Sterimol/B2: 3.98141  Sterimol/B3: 4.84832
  Sterimol/B4: 5.48642  Sterimol/L: 12.9966 
 
 Surface and Volume Properties
  Accessible surface: 442.366  Positive charged surface: 291.293  Negative charged surface: 151.073  Volume: 219.25
  Hydrophobic surface: 310.439  Hydrophilic surface: 131.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01789999
IBS-ZINC02120169