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NCID-ZINC01668233

 MMsINC code: MMs02304342
Type: Neutral
Formula: C9H12O3
SMILES:   o1cccc1COC(=O)C(C)C
InChI:   InChI=1/C9H12O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h3-5,7H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -1.92908  SlogP: 2.2452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782695  Sterimol/B1: 3.04522  Sterimol/B2: 3.09489  Sterimol/B3: 3.29224
  Sterimol/B4: 4.1314  Sterimol/L: 12.5777 
 
 Surface and Volume Properties
  Accessible surface: 390.017  Positive charged surface: 231.973  Negative charged surface: 158.045  Volume: 169.125
  Hydrophobic surface: 298.895  Hydrophilic surface: 91.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.