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ASINEX-ZINC00715150

 MMsINC code: MMs00152555
Type: Neutral
Formula: C20H25ClN2O5
SMILES:   Clc1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(OCC1CCCCC1)=O
InChI:   InChI=1/C20H25ClN2O5/c1-11-16(19(25)28-10-12-6-4-3-5-7-12)17(23-20(26)22-11)13-8-14(21)18(24)15(9-13)27-2/h8-9,12,17,24H,3-7,10H2,1-2H3,(H2,22,23,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.882 g/mol  logS: -5.11465  SlogP: 3.9011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227328  Sterimol/B1: 2.41638  Sterimol/B2: 4.13934  Sterimol/B3: 5.99803
  Sterimol/B4: 10.1495  Sterimol/L: 14.9225 
 
 Surface and Volume Properties
  Accessible surface: 628.586  Positive charged surface: 412.779  Negative charged surface: 215.807  Volume: 369.875
  Hydrophobic surface: 457.669  Hydrophilic surface: 170.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.