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ENAMINE-ZINC03372736

 MMsINC code: MMs01402739
Type: Ionized
Formula: C25H28NO4-
SMILES:   O1c2c(cc(cc2)C)/C(=N/C(C(C)C)C(=O)[O-])/C=C1c1ccc(OCCCC)cc1
InChI:   InChI=1/C25H29NO4/c1-5-6-13-29-19-10-8-18(9-11-19)23-15-21(26-24(16(2)3)25(27)28)20-14-17(4)7-12-22(20)30-23/h7-12,14-16,24H,5-6,13H2,1-4H3,(H,27,28)/p-1/b26-21-/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.502 g/mol  logS: -7.1988  SlogP: 4.17102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283868  Sterimol/B1: 3.65911  Sterimol/B2: 4.52308  Sterimol/B3: 5.30506
  Sterimol/B4: 6.76732  Sterimol/L: 20.5527 
 
 Surface and Volume Properties
  Accessible surface: 748.145  Positive charged surface: 472.306  Negative charged surface: 275.839  Volume: 414.625
  Hydrophobic surface: 610.663  Hydrophilic surface: 137.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01402738
ENAMINE-ZINC03372736