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CHEMBRIDGE-ZINC04978198

 MMsINC code: MMs00816997
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC1CCCN(C1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H16N2O3/c15-12-5-2-6-13(9-12)8-10-3-1-4-11(7-10)14(16)17/h1,3-4,7,12,15H,2,5-6,8-9H2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.3964  SlogP: 1.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125268  Sterimol/B1: 2.51503  Sterimol/B2: 3.42874  Sterimol/B3: 3.81487
  Sterimol/B4: 6.28514  Sterimol/L: 13.6445 
 
 Surface and Volume Properties
  Accessible surface: 450.375  Positive charged surface: 276.46  Negative charged surface: 173.915  Volume: 223.875
  Hydrophobic surface: 310.535  Hydrophilic surface: 139.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00816998
CHEMBRIDGE-ZINC04978198