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CHEMDIV-ZINC06877121

 MMsINC code: MMs01052215
Type: Neutral
Formula: C20H15ClN2O5
SMILES:   Clc1c2c3N(CC(Oc3cc1)C)C=C(C(=O)Nc1cc3OCOc3cc1)C2=O
InChI:   InChI=1/C20H15ClN2O5/c1-10-7-23-8-12(19(24)17-13(21)3-5-15(28-10)18(17)23)20(25)22-11-2-4-14-16(6-11)27-9-26-14/h2-6,8,10H,7,9H2,1H3,(H,22,25)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.802 g/mol  logS: -5.26045  SlogP: 3.3749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133979  Sterimol/B1: 2.47101  Sterimol/B2: 2.82752  Sterimol/B3: 3.02567
  Sterimol/B4: 8.62861  Sterimol/L: 18.7509 
 
 Surface and Volume Properties
  Accessible surface: 608.513  Positive charged surface: 363.337  Negative charged surface: 245.175  Volume: 333.625
  Hydrophobic surface: 465.453  Hydrophilic surface: 143.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.