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CHEMBRIDGE-ZINC02932172

 MMsINC code: MMs00742211
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CCCN1CCCCC1)c1ccccc1OCC
InChI:   InChI=1/C16H25NO2/c1-2-18-15-9-4-5-10-16(15)19-14-8-13-17-11-6-3-7-12-17/h4-5,9-10H,2-3,6-8,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.66666  SlogP: 3.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310657  Sterimol/B1: 1.99798  Sterimol/B2: 2.9394  Sterimol/B3: 3.48375
  Sterimol/B4: 8.84796  Sterimol/L: 15.7889 
 
 Surface and Volume Properties
  Accessible surface: 565.549  Positive charged surface: 438.245  Negative charged surface: 127.304  Volume: 285.5
  Hydrophobic surface: 529.683  Hydrophilic surface: 35.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00742212
CHEMBRIDGE-ZINC02932172