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CHEMBRIDGE-ZINC02884514

MMsINC code: MMs00735197

Type: Neutral
Formula: C17H27NO2
SMILES:   O(C(C)C)c1ccc(cc1OC)CNC1CCCCC1
InChI:   InChI=1/C17H27NO2/c1-13(2)20-16-10-9-14(11-17(16)19-3)12-18-15-7-5-4-6-8-15/h9-11,13,15,18H,4-8,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.9199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -3.3517  SlogP: 4.1711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548594  Sterimol/B1: 2.32371  Sterimol/B2: 2.44008  Sterimol/B3: 4.6193
  Sterimol/B4: 7.80824  Sterimol/L: 17.0294 
 
 Surface and Volume Properties
  Accessible surface: 572.647  Positive charged surface: 447.591  Negative charged surface: 125.056  Volume: 302.5
  Hydrophobic surface: 499.543  Hydrophilic surface: 73.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00735198
CHEMBRIDGE-ZINC02884514