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PUBCHEM-ZINC05856983

 MMsINC code: MMs03420227
Type: Neutral
Formula: C8H9NO3
SMILES:   O(C(=O)C)CC(=O)c1[nH]ccc1
InChI:   InChI=1/C8H9NO3/c1-6(10)12-5-8(11)7-3-2-4-9-7/h2-4,9H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.70146  SlogP: 0.7605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150354  Sterimol/B1: 2.37553  Sterimol/B2: 2.37725  Sterimol/B3: 3.49588
  Sterimol/B4: 3.57238  Sterimol/L: 13.1949 
 
 Surface and Volume Properties
  Accessible surface: 366.178  Positive charged surface: 202.733  Negative charged surface: 163.445  Volume: 157.125
  Hydrophobic surface: 229.954  Hydrophilic surface: 136.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.