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PUBCHEM-ZINC06522469

 MMsINC code: MMs03780774
Type: Neutral
Formula: C19H22N2O6
SMILES:   O1C(CCC1N1C=C(COC)C(=O)NC1=O)COC(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O6/c1-12-3-5-13(6-4-12)18(23)26-11-15-7-8-16(27-15)21-9-14(10-25-2)17(22)20-19(21)24/h3-6,9,15-16H,7-8,10-11H2,1-2H3,(H,20,22,24)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=44.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.393 g/mol  logS: -3.68503  SlogP: 1.73902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759095  Sterimol/B1: 2.5059  Sterimol/B2: 3.95433  Sterimol/B3: 4.85147
  Sterimol/B4: 8.42103  Sterimol/L: 18.8805 
 
 Surface and Volume Properties
  Accessible surface: 667.781  Positive charged surface: 454.786  Negative charged surface: 212.995  Volume: 344.5
  Hydrophobic surface: 510.461  Hydrophilic surface: 157.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.