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ASINEX-ZINC02571635

 MMsINC code: MMs00275108
Type: Neutral
Formula: C9H9NO3
SMILES:   OC(=O)C(=O)Nc1ccccc1C
InChI:   InChI=1/C9H9NO3/c1-6-4-2-3-5-7(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)=59.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -1.74328  SlogP: 1.01812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210628  Sterimol/B1: 1.969  Sterimol/B2: 2.30648  Sterimol/B3: 2.49071
  Sterimol/B4: 6.75914  Sterimol/L: 12.0559 
 
 Surface and Volume Properties
  Accessible surface: 366.001  Positive charged surface: 201.062  Negative charged surface: 164.94  Volume: 165
  Hydrophobic surface: 222.24  Hydrophilic surface: 143.761
 
 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


MMs00275109
ASINEX-ZINC02571635