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ENAMINE-ZINC02648282

 MMsINC code: MMs01273645
Type: Ionized
Formula: C23H20NO5-
SMILES:   O=C/1N(Cc2ccc(cc2)C)C(C)=C(C(OC)=O)\C\1=C/c1ccc(cc1)C(=O)[O-
]
InChI:   InChI=1/C23H21NO5/c1-14-4-6-17(7-5-14)13-24-15(2)20(23(28)29-3)19(21(24)25)12-16-8-10-18(11-9-16)22(26)27/h4-12H,13H2,1-3H3,(H,26,27)/p-1/b19-12-

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Potential Energy
Epot(MMFF94)=88.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.415 g/mol  logS: -5.55743  SlogP: 2.49772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129438  Sterimol/B1: 3.02922  Sterimol/B2: 3.5993  Sterimol/B3: 5.93383
  Sterimol/B4: 9.36176  Sterimol/L: 17.0111 
 
 Surface and Volume Properties
  Accessible surface: 667.026  Positive charged surface: 383.598  Negative charged surface: 283.428  Volume: 375.625
  Hydrophobic surface: 514.002  Hydrophilic surface: 153.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01273644
ENAMINE-ZINC02648282