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NCID-ZINC00332065

 MMsINC code: MMs02214092
Type: Neutral
Formula: C6H7NO2
SMILES:   OC(=O)Cn1cccc1
InChI:   InChI=1/C6H7NO2/c8-6(9)5-7-3-1-2-4-7/h1-4H,5H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.21314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: 0.28205  SlogP: 0.8391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129766  Sterimol/B1: 2.91295  Sterimol/B2: 3.01678  Sterimol/B3: 3.13105
  Sterimol/B4: 4.32251  Sterimol/L: 9.78101 
 
 Surface and Volume Properties
  Accessible surface: 299.91  Positive charged surface: 174.369  Negative charged surface: 125.541  Volume: 117.5
  Hydrophobic surface: 174.852  Hydrophilic surface: 125.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02214093
NCID-ZINC00332065