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NCID-ZINC01569338

 MMsINC code: MMs02229972
Type: Neutral
Formula: C14H21NO2
SMILES:   O(C)c1cccc(C)c1C(O)CC1NCCC1
InChI:   InChI=1/C14H21NO2/c1-10-5-3-7-13(17-2)14(10)12(16)9-11-6-4-8-15-11/h3,5,7,11-12,15-16H,4,6,8-9H2,1-2H3/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.20129  SlogP: 2.27462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908992  Sterimol/B1: 2.28765  Sterimol/B2: 3.45737  Sterimol/B3: 3.63726
  Sterimol/B4: 8.216  Sterimol/L: 13.0894 
 
 Surface and Volume Properties
  Accessible surface: 473.459  Positive charged surface: 350.414  Negative charged surface: 123.044  Volume: 247.625
  Hydrophobic surface: 430.573  Hydrophilic surface: 42.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02229973
NCID-ZINC01569338