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MAYBRIDGE-ZINC05177792

 MMsINC code: MMs02175492
Type: Neutral
Formula: C10H9NO4
SMILES:   o1c2cc(n(c2cc1C=O)C)C(OC)=O
InChI:   InChI=1/C10H9NO4/c1-11-7-3-6(5-12)15-9(7)4-8(11)10(13)14-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -1.82992  SlogP: 1.7296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.013464  Sterimol/B1: 2.18521  Sterimol/B2: 2.38613  Sterimol/B3: 2.51291
  Sterimol/B4: 6.09423  Sterimol/L: 13.757 
 
 Surface and Volume Properties
  Accessible surface: 401.728  Positive charged surface: 277.635  Negative charged surface: 124.093  Volume: 187
  Hydrophobic surface: 280.055  Hydrophilic surface: 121.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.