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CHEMBRIDGE-ZINC04769115

 MMsINC code: MMs00786328
Type: Neutral
Formula: C14H23NO
SMILES:   O(CCN(CC)CC)c1c(cccc1C)C
InChI:   InChI=1/C14H23NO/c1-5-15(6-2)10-11-16-14-12(3)8-7-9-13(14)4/h7-9H,5-6,10-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.30851  SlogP: 3.02404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123939  Sterimol/B1: 2.63153  Sterimol/B2: 3.06013  Sterimol/B3: 4.09447
  Sterimol/B4: 6.47161  Sterimol/L: 12.5286 
 
 Surface and Volume Properties
  Accessible surface: 471.253  Positive charged surface: 340.199  Negative charged surface: 131.055  Volume: 254.125
  Hydrophobic surface: 427.284  Hydrophilic surface: 43.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00786329
CHEMBRIDGE-ZINC04769115