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ACROSORGANICS-ZINC00097685

 MMsINC code: MMs00003960
Type: Neutral
Formula: C9H9NO3
SMILES:   OC(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -1.52685  SlogP: 0.501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0079133  Sterimol/B1: 2.37402  Sterimol/B2: 2.37607  Sterimol/B3: 3.40706
  Sterimol/B4: 4.54767  Sterimol/L: 13.0673 
 
 Surface and Volume Properties
  Accessible surface: 376.286  Positive charged surface: 207.364  Negative charged surface: 168.922  Volume: 166
  Hydrophobic surface: 224.7  Hydrophilic surface: 151.586
 
 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


MMs00003961
ACROSORGANICS-ZINC00097685