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NCID-ZINC05758762

 MMsINC code: MMs02494963
Type: Neutral
Formula: C11H13NO2
SMILES:   O1N=C(CC1(OC)C)c1ccccc1
InChI:   InChI=1/C11H13NO2/c1-11(13-2)8-10(12-14-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=52.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -2.47391  SlogP: 2.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766247  Sterimol/B1: 2.46055  Sterimol/B2: 2.49824  Sterimol/B3: 4.45668
  Sterimol/B4: 4.60441  Sterimol/L: 12.996 
 
 Surface and Volume Properties
  Accessible surface: 407.628  Positive charged surface: 261.026  Negative charged surface: 146.602  Volume: 193.875
  Hydrophobic surface: 342.8  Hydrophilic surface: 64.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.