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ENAMINE-ZINC05660294

 MMsINC code: MMs01631412
Type: Neutral
Formula: C19H27NO4
SMILES:   O(C(=O)COC(=O)c1ccc(N)cc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C19H27NO4/c1-12(2)16-9-4-13(3)10-17(16)24-18(21)11-23-19(22)14-5-7-15(20)8-6-14/h5-8,12-13,16-17H,4,9-11,20H2,1-3H3/t13-,16+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=77.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.428 g/mol  logS: -5.11423  SlogP: 3.4296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0632887  Sterimol/B1: 2.12996  Sterimol/B2: 3.61608  Sterimol/B3: 4.03305
  Sterimol/B4: 9.13079  Sterimol/L: 17.9813 
 
 Surface and Volume Properties
  Accessible surface: 626.422  Positive charged surface: 426.573  Negative charged surface: 199.849  Volume: 337.875
  Hydrophobic surface: 437.326  Hydrophilic surface: 189.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.