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ENAMINE-ZINC03273781

 MMsINC code: MMs01344186
Type: Ionized
Formula: C19H18N3O5-
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(\C#N)/C(OCC)=O)CCC(=O)[O-]
InChI:   InChI=1/C19H19N3O5/c1-3-27-19(25)14(11-20)10-15-12-22(9-8-17(23)24)21-18(15)13-4-6-16(26-2)7-5-13/h4-7,10,12H,3,8-9H2,1-2H3,(H,23,24)/p-1/b14-10+

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Potential Energy
Epot(MMFF94)=39.6161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.369 g/mol  logS: -3.90042  SlogP: 1.43518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697758  Sterimol/B1: 3.42358  Sterimol/B2: 3.60923  Sterimol/B3: 7.1831
  Sterimol/B4: 9.20444  Sterimol/L: 15.3397 
 
 Surface and Volume Properties
  Accessible surface: 666.85  Positive charged surface: 410.614  Negative charged surface: 256.235  Volume: 343.25
  Hydrophobic surface: 418.483  Hydrophilic surface: 248.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01344184
ENAMINE-ZINC03273781