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AURORAFEINCHEMIE-ZINC06049862

 MMsINC code: MMs00476713
Type: Neutral
Formula: C22H30N2O5
SMILES:   o1cccc1C(=O)NC(C(C)C)C(OCC(=O)NC12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C22H30N2O5/c1-13(2)19(23-20(26)17-4-3-5-28-17)21(27)29-12-18(25)24-22-9-14-6-15(10-22)8-16(7-14)11-22/h3-5,13-16,19H,6-12H2,1-2H3,(H,23,26)(H,24,25)/t14-,15+,16-,19-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=87.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -5.42055  SlogP: 2.6622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504531  Sterimol/B1: 2.44676  Sterimol/B2: 3.98006  Sterimol/B3: 4.03764
  Sterimol/B4: 6.66743  Sterimol/L: 20.6464 
 
 Surface and Volume Properties
  Accessible surface: 681.836  Positive charged surface: 469.25  Negative charged surface: 212.586  Volume: 384.125
  Hydrophobic surface: 544.703  Hydrophilic surface: 137.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.