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NCID-ZINC01718037

 MMsINC code: MMs02343420
Type: Neutral
Formula: C10H13NO2
SMILES:   O=[N+]([O-])c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C10H13NO2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -3.44389  SlogP: 2.82848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067104  Sterimol/B1: 2.5026  Sterimol/B2: 2.86428  Sterimol/B3: 2.86504
  Sterimol/B4: 6.72782  Sterimol/L: 9.49557 
 
 Surface and Volume Properties
  Accessible surface: 373.415  Positive charged surface: 189.456  Negative charged surface: 183.959  Volume: 177.375
  Hydrophobic surface: 304.758  Hydrophilic surface: 68.657
 
 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.