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NCID-ZINC06040269

 MMsINC code: MMs02518525
Type: Neutral
Formula: C15H19NO3
SMILES:   O1N=C(C2(C1CCCC2O)C)c1ccc(OC)cc1
InChI:   InChI=1/C15H19NO3/c1-15-12(17)4-3-5-13(15)19-16-14(15)10-6-8-11(18-2)9-7-10/h6-9,12-13,17H,3-5H2,1-2H3/t12-,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -2.62642  SlogP: 2.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974906  Sterimol/B1: 2.15047  Sterimol/B2: 3.60934  Sterimol/B3: 4.79985
  Sterimol/B4: 5.70212  Sterimol/L: 14.7398 
 
 Surface and Volume Properties
  Accessible surface: 468.482  Positive charged surface: 326.44  Negative charged surface: 142.041  Volume: 255.125
  Hydrophobic surface: 373.801  Hydrophilic surface: 94.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.