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PUBCHEM-ZINC03172201

 MMsINC code: MMs03004877
Type: Neutral
Formula: C10H11NO3
SMILES:   o1nc(c2c1CC(C)(C)C(=O)C2=O)C
InChI:   InChI=1/C10H11NO3/c1-5-7-6(14-11-5)4-10(2,3)9(13)8(7)12/h4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.60313  SlogP: 1.31709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144784  Sterimol/B1: 3.11571  Sterimol/B2: 3.43608  Sterimol/B3: 3.73639
  Sterimol/B4: 4.27773  Sterimol/L: 11.3018 
 
 Surface and Volume Properties
  Accessible surface: 365.669  Positive charged surface: 198.213  Negative charged surface: 167.456  Volume: 177.25
  Hydrophobic surface: 235.224  Hydrophilic surface: 130.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.