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ASINEX-ZINC00647670

 MMsINC code: MMs00145179
Type: Neutral
Formula: C27H17Cl2NO5
SMILES:   Clc1cc(Cl)ccc1C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)C)C(=O)c1c(ccc
c1)C2=O
InChI:   InChI=1/C27H17Cl2NO5/c1-13-6-9-15(10-7-13)30-25(33)20-21(26(30)34)27(23(31)16-4-2-3-5-17(16)24(27)32)35-22(20)18-11-8-14(28)12-19(18)29/h2-12,20-22H,1H3/t20-,21-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.341 g/mol  logS: -8.08497  SlogP: 5.09242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126086  Sterimol/B1: 2.53671  Sterimol/B2: 4.05883  Sterimol/B3: 4.36482
  Sterimol/B4: 10.5823  Sterimol/L: 17.2402 
 
 Surface and Volume Properties
  Accessible surface: 700.441  Positive charged surface: 311.305  Negative charged surface: 389.137  Volume: 431.75
  Hydrophobic surface: 604.63  Hydrophilic surface: 95.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.