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NCID-ZINC01644502

 MMsINC code: MMs02285587
Type: Neutral
Formula: C14H21NO2
SMILES:   O(C)c1ccc(cc1)\C=N\C(C(C)C)COC
InChI:   InChI=1/C14H21NO2/c1-11(2)14(10-16-3)15-9-12-5-7-13(17-4)8-6-12/h5-9,11,14H,10H2,1-4H3/b15-9+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.40953  SlogP: 2.7851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975294  Sterimol/B1: 3.10418  Sterimol/B2: 3.3304  Sterimol/B3: 4.24473
  Sterimol/B4: 6.38616  Sterimol/L: 14.8328 
 
 Surface and Volume Properties
  Accessible surface: 517.39  Positive charged surface: 403.588  Negative charged surface: 113.802  Volume: 256.25
  Hydrophobic surface: 460.557  Hydrophilic surface: 56.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.