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ENAMINE-ZINC03127682

 MMsINC code: MMs01290894
Type: Neutral
Formula: C9H9NO3
SMILES:   OC(=O)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C9H9NO3/c1-6-2-4-7(5-3-6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -2.05673  SlogP: 1.01812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193306  Sterimol/B1: 2.49331  Sterimol/B2: 2.51898  Sterimol/B3: 3.24433
  Sterimol/B4: 4.33877  Sterimol/L: 13.085 
 
 Surface and Volume Properties
  Accessible surface: 377.307  Positive charged surface: 211.174  Negative charged surface: 166.134  Volume: 164.625
  Hydrophobic surface: 221.466  Hydrophilic surface: 155.841
 
 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


MMs01290895
ENAMINE-ZINC03127682