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ASINEX-ZINC05023212

 MMsINC code: MMs00438332
Type: Neutral
Formula: C7H9NO3
SMILES:   Oc1c[nH]c(C)c1C(OC)=O
InChI:   InChI=1/C7H9NO3/c1-4-6(7(10)11-2)5(9)3-8-4/h3,8-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.16127  SlogP: 0.81532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734909  Sterimol/B1: 2.03241  Sterimol/B2: 2.88762  Sterimol/B3: 3.10341
  Sterimol/B4: 6.79477  Sterimol/L: 10.2 
 
 Surface and Volume Properties
  Accessible surface: 350.804  Positive charged surface: 234.038  Negative charged surface: 116.766  Volume: 146.75
  Hydrophobic surface: 205.236  Hydrophilic surface: 145.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.