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NCID-ZINC05048416

 MMsINC code: MMs02432662
Type: Neutral
Formula: C11H15NO
SMILES:   O(\N=C(/CC)\C)Cc1ccccc1
InChI:   InChI=1/C11H15NO/c1-3-10(2)12-13-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -2.13383  SlogP: 3.2555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898696  Sterimol/B1: 3.01097  Sterimol/B2: 3.35776  Sterimol/B3: 3.54579
  Sterimol/B4: 4.32454  Sterimol/L: 14.3146 
 
 Surface and Volume Properties
  Accessible surface: 437.16  Positive charged surface: 284.979  Negative charged surface: 152.181  Volume: 197
  Hydrophobic surface: 389.543  Hydrophilic surface: 47.617
 
 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.