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ENAMINE-ZINC02639112

 MMsINC code: MMs01267833
Type: Neutral
Formula: C15H25NO
SMILES:   OC(CNC(CCCCC)C)c1ccccc1
InChI:   InChI=1/C15H25NO/c1-3-4-6-9-13(2)16-12-15(17)14-10-7-5-8-11-14/h5,7-8,10-11,13,15-17H,3-4,6,9,12H2,1-2H3/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.371 g/mol  logS: -3.32469  SlogP: 3.3739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507837  Sterimol/B1: 3.0557  Sterimol/B2: 3.28839  Sterimol/B3: 3.61389
  Sterimol/B4: 6.82685  Sterimol/L: 16.4822 
 
 Surface and Volume Properties
  Accessible surface: 530.034  Positive charged surface: 370.773  Negative charged surface: 159.262  Volume: 269.625
  Hydrophobic surface: 440.675  Hydrophilic surface: 89.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01267834
ENAMINE-ZINC02639112