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NCID-ZINC01752432

 MMsINC code: MMs02362695
Type: Neutral
Formula: C11H14ClNO2
SMILES:   ClCc1ccc(cc1[N+](=O)[O-])C(C)(C)C
InChI:   InChI=1/C11H14ClNO2/c1-11(2,3)9-5-4-8(7-12)10(6-9)13(14)15/h4-6H,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=72.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.691 g/mol  logS: -4.93353  SlogP: 3.8975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124097  Sterimol/B1: 2.75988  Sterimol/B2: 3.58539  Sterimol/B3: 3.65887
  Sterimol/B4: 6.09569  Sterimol/L: 11.6643 
 
 Surface and Volume Properties
  Accessible surface: 417.601  Positive charged surface: 204.389  Negative charged surface: 213.212  Volume: 211.25
  Hydrophobic surface: 227.42  Hydrophilic surface: 190.181
 
 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.