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IBS-ZINC02283896

 MMsINC code: MMs01823481
Type: Neutral
Formula: C17H19NO2
SMILES:   O(CC(O)Cn1c2c(c3c1cccc3)cccc2)CC
InChI:   InChI=1/C17H19NO2/c1-2-20-12-13(19)11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,19H,2,11-12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -3.68278  SlogP: 3.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060447  Sterimol/B1: 2.11562  Sterimol/B2: 4.50174  Sterimol/B3: 5.89624
  Sterimol/B4: 6.02274  Sterimol/L: 14.9632 
 
 Surface and Volume Properties
  Accessible surface: 525.28  Positive charged surface: 329.085  Negative charged surface: 185.193  Volume: 277.125
  Hydrophobic surface: 465.455  Hydrophilic surface: 59.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.