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CHEMBRIDGE-ZINC04857957

 MMsINC code: MMs00804153
Type: Neutral
Formula: C15H23NO
SMILES:   O(C1CCCC1)c1ccc(cc1)CNCCC
InChI:   InChI=1/C15H23NO/c1-2-11-16-12-13-7-9-15(10-8-13)17-14-5-3-4-6-14/h7-10,14,16H,2-6,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.66066  SlogP: 3.774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518773  Sterimol/B1: 2.87834  Sterimol/B2: 3.22915  Sterimol/B3: 3.95479
  Sterimol/B4: 5.27642  Sterimol/L: 17.3811 
 
 Surface and Volume Properties
  Accessible surface: 526.124  Positive charged surface: 391.403  Negative charged surface: 134.72  Volume: 258.75
  Hydrophobic surface: 476.181  Hydrophilic surface: 49.943
 
 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


MMs00804154
CHEMBRIDGE-ZINC04857957