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ACROSORGANICS-ZINC00084197

 MMsINC code: MMs00003851
Type: Neutral
Formula: C9H9NO3
SMILES:   OC(=O)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)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)=35.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -1.56373  SlogP: 1.3432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201984  Sterimol/B1: 2.40079  Sterimol/B2: 2.60572  Sterimol/B3: 3.65809
  Sterimol/B4: 5.23971  Sterimol/L: 11.672 
 
 Surface and Volume Properties
  Accessible surface: 367.462  Positive charged surface: 211.322  Negative charged surface: 156.14  Volume: 166.5
  Hydrophobic surface: 220.013  Hydrophilic surface: 147.449
 
 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


MMs00003852
ACROSORGANICS-ZINC00084197