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ENAMINE-ZINC01020828

 MMsINC code: MMs01237523
Type: Neutral
Formula: C8H7NO3
SMILES:   O1CC1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -2.44015  SlogP: 1.7616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0560217  Sterimol/B1: 2.43967  Sterimol/B2: 2.55594  Sterimol/B3: 3.28307
  Sterimol/B4: 4.88447  Sterimol/L: 11.466 
 
 Surface and Volume Properties
  Accessible surface: 340.735  Positive charged surface: 148.612  Negative charged surface: 192.123  Volume: 145.625
  Hydrophobic surface: 236.971  Hydrophilic surface: 103.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.