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CHEMBRIDGE-ZINC02844462

 MMsINC code: MMs00725236
Type: Neutral
Formula: C13H19NO
SMILES:   O(CCNC)c1c(cccc1C)CC=C
InChI:   InChI=1/C13H19NO/c1-4-6-12-8-5-7-11(2)13(12)15-10-9-14-3/h4-5,7-8,14H,1,6,9-10H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.52083  SlogP: 2.32169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106786  Sterimol/B1: 2.28101  Sterimol/B2: 2.57436  Sterimol/B3: 3.97558
  Sterimol/B4: 8.86203  Sterimol/L: 12.8204 
 
 Surface and Volume Properties
  Accessible surface: 460.642  Positive charged surface: 336.822  Negative charged surface: 123.82  Volume: 232.375
  Hydrophobic surface: 406.15  Hydrophilic surface: 54.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00725237
CHEMBRIDGE-ZINC02844462