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NCID-ZINC04897001

 MMsINC code: MMs02414020
Type: Neutral
Formula: C11H13NO
SMILES:   [O-][N+]#Cc1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C11H13NO/c1-7-5-8(2)10(4)11(6-12-13)9(7)3/h5H,1-4H3

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Potential Energy
Epot(MMFF94)=62.5527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -3.96478  SlogP: 3.09908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494168  Sterimol/B1: 2.49526  Sterimol/B2: 2.51228  Sterimol/B3: 2.51828
  Sterimol/B4: 8.62688  Sterimol/L: 9.51487 
 
 Surface and Volume Properties
  Accessible surface: 391.842  Positive charged surface: 267.207  Negative charged surface: 124.635  Volume: 184.875
  Hydrophobic surface: 368.198  Hydrophilic surface: 23.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.