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ACDBLOCKS-ZINC04235111

 MMsINC code: MMs00002389
Type: Neutral
Formula: C9H13NO3
SMILES:   o1nc(cc1C(C)(C)C)C(OC)=O
InChI:   InChI=1/C9H13NO3/c1-9(2,3)7-5-6(10-13-7)8(11)12-4/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -1.48458  SlogP: 1.7587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833848  Sterimol/B1: 2.37547  Sterimol/B2: 2.41614  Sterimol/B3: 4.22324
  Sterimol/B4: 4.87376  Sterimol/L: 12.9719 
 
 Surface and Volume Properties
  Accessible surface: 394.754  Positive charged surface: 259.23  Negative charged surface: 135.523  Volume: 178
  Hydrophobic surface: 259.724  Hydrophilic surface: 135.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.