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ACROSORGANICS-ZINC00047985

 MMsINC code: MMs00003030
Type: Neutral
Formula: C7H7NO2
SMILES:   OC(=O)c1ccccc1N
InChI:   InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -1.07516  SlogP: 0.967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000742698  Sterimol/B1: 2.10544  Sterimol/B2: 2.11423  Sterimol/B3: 2.433
  Sterimol/B4: 5.80087  Sterimol/L: 9.78675 
 
 Surface and Volume Properties
  Accessible surface: 304.627  Positive charged surface: 181.012  Negative charged surface: 123.615  Volume: 127.875
  Hydrophobic surface: 166.11  Hydrophilic surface: 138.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00003031
ACROSORGANICS-ZINC00047985