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CHEMDIV-ZINC03140990

 MMsINC code: MMs00910006
Type: Neutral
Formula: C10H13NO3
SMILES:   O(C)c1cc(nc(C)c1C(OC)=O)C
InChI:   InChI=1/C10H13NO3/c1-6-5-8(13-3)9(7(2)11-6)10(12)14-4/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.18563  SlogP: 1.49364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575226  Sterimol/B1: 2.64174  Sterimol/B2: 3.50249  Sterimol/B3: 3.81092
  Sterimol/B4: 6.78428  Sterimol/L: 11.8276 
 
 Surface and Volume Properties
  Accessible surface: 417.065  Positive charged surface: 312.662  Negative charged surface: 104.403  Volume: 190.625
  Hydrophobic surface: 368.492  Hydrophilic surface: 48.573
 
 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.