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NCID-ZINC04409177

 MMsINC code: MMs02385318
Type: Neutral
Formula: C6H5NO3
SMILES:   Oc1cc(O)ccc1N=O
InChI:   InChI=1/C6H5NO3/c8-4-1-2-5(7-10)6(9)3-4/h1-3,8-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.11 g/mol  logS: -1.11792  SlogP: 1.4957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207328  Sterimol/B1: 2.097  Sterimol/B2: 2.44083  Sterimol/B3: 2.58503
  Sterimol/B4: 5.25325  Sterimol/L: 9.48791 
 
 Surface and Volume Properties
  Accessible surface: 296.081  Positive charged surface: 143.62  Negative charged surface: 152.461  Volume: 118.125
  Hydrophobic surface: 184.338  Hydrophilic surface: 111.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.