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KEYORGANICS-ZINC03884406

 MMsINC code: MMs02114325
Type: Neutral
Formula: C8H9NO3
SMILES:   OC(=O)c1[nH]cc(c1)C(=O)CC
InChI:   InChI=1/C8H9NO3/c1-2-7(10)5-3-6(8(11)12)9-4-5/h3-4,9H,2H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.46446  SlogP: 1.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168824  Sterimol/B1: 2.37598  Sterimol/B2: 2.37732  Sterimol/B3: 3.22752
  Sterimol/B4: 3.84034  Sterimol/L: 12.9899 
 
 Surface and Volume Properties
  Accessible surface: 358.206  Positive charged surface: 207.536  Negative charged surface: 150.67  Volume: 157.125
  Hydrophobic surface: 148.583  Hydrophilic surface: 209.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02114326
KEYORGANICS-ZINC03884406