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CHEMBLOCK-ZINC04342892

 MMsINC code: MMs00547698
Type: Neutral
Formula: C10H11NO2
SMILES:   O=[N+]([O-])c1c2CCCCc2ccc1
InChI:   InChI=1/C10H11NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -3.7379  SlogP: 2.47354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083645  Sterimol/B1: 2.77817  Sterimol/B2: 2.9214  Sterimol/B3: 2.97774
  Sterimol/B4: 6.38517  Sterimol/L: 10.1183 
 
 Surface and Volume Properties
  Accessible surface: 356.443  Positive charged surface: 198.229  Negative charged surface: 158.214  Volume: 168.375
  Hydrophobic surface: 284.105  Hydrophilic surface: 72.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.