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IBS-ZINC06658768

 MMsINC code: MMs01959558
Type: Neutral
Formula: C23H19NO5
SMILES:   O1c2cc(OCC(=O)NCC(O)c3ccccc3)ccc2-c2c(cccc2)C1=O
InChI:   InChI=1/C23H19NO5/c25-20(15-6-2-1-3-7-15)13-24-22(26)14-28-16-10-11-18-17-8-4-5-9-19(17)23(27)29-21(18)12-16/h1-12,20,25H,13-14H2,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.407 g/mol  logS: -6.47987  SlogP: 3.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193013  Sterimol/B1: 3.41936  Sterimol/B2: 3.89921  Sterimol/B3: 4.36055
  Sterimol/B4: 4.77722  Sterimol/L: 22.9441 
 
 Surface and Volume Properties
  Accessible surface: 671.996  Positive charged surface: 360.152  Negative charged surface: 301.057  Volume: 361.5
  Hydrophobic surface: 512.224  Hydrophilic surface: 159.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.