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ASINEX-ZINC00894969

 MMsINC code: MMs00211041
Type: Neutral
Formula: C20H19NO6
SMILES:   OC1(c2c(N(CC(OCC)=O)C1=O)cccc2)CC(=O)c1ccccc1O
InChI:   InChI=1/C20H19NO6/c1-2-27-18(24)12-21-15-9-5-4-8-14(15)20(26,19(21)25)11-17(23)13-7-3-6-10-16(13)22/h3-10,22,26H,2,11-12H2,1H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -3.75544  SlogP: 2.074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0609038  Sterimol/B1: 2.39675  Sterimol/B2: 3.01474  Sterimol/B3: 4.38307
  Sterimol/B4: 9.3148  Sterimol/L: 18.1205 
 
 Surface and Volume Properties
  Accessible surface: 618.649  Positive charged surface: 382.6  Negative charged surface: 236.049  Volume: 338
  Hydrophobic surface: 448.356  Hydrophilic surface: 170.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.