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ENAMINE-ZINC03883239

 MMsINC code: MMs01526660
Type: Neutral
Formula: C7H7NO3
SMILES:   OC(=O)c1[nH]cc(c1)C(=O)C
InChI:   InChI=1/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2-3,8H,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -0.26269  SlogP: 0.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128315  Sterimol/B1: 2.10206  Sterimol/B2: 2.51243  Sterimol/B3: 3.27485
  Sterimol/B4: 3.87739  Sterimol/L: 11.6774 
 
 Surface and Volume Properties
  Accessible surface: 327.448  Positive charged surface: 171.451  Negative charged surface: 155.997  Volume: 135.5
  Hydrophobic surface: 130.016  Hydrophilic surface: 197.432
 
 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


MMs01526661
ENAMINE-ZINC03883239