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NCID-ZINC01860219

 MMsINC code: MMs02373375
Type: Neutral
Formula: C16H21NO3
SMILES:   OC1(C2CCCC2(NC1c1ccccc1)C)C(OC)=O
InChI:   InChI=1/C16H21NO3/c1-15-10-6-9-12(15)16(19,14(18)20-2)13(17-15)11-7-4-3-5-8-11/h3-5,7-8,12-13,17,19H,6,9-10H2,1-2H3/t12-,13+,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -2.63754  SlogP: 1.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244197  Sterimol/B1: 2.4391  Sterimol/B2: 4.12663  Sterimol/B3: 5.29068
  Sterimol/B4: 5.94478  Sterimol/L: 12.7799 
 
 Surface and Volume Properties
  Accessible surface: 473.598  Positive charged surface: 345.771  Negative charged surface: 127.827  Volume: 272.875
  Hydrophobic surface: 395.382  Hydrophilic surface: 78.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.