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CHEMSTAR-ZINC04131670

 MMsINC code: MMs01108133
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+/m1/s1

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Potential Energy
Epot(MMFF94)=129.502 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: 0.104297  Sterimol/B1: 3.40661  Sterimol/B2: 5.3854  Sterimol/B3: 5.92945
  Sterimol/B4: 9.32792  Sterimol/L: 15.7189 
 
 Surface and Volume Properties
  Accessible surface: 710.411  Positive charged surface: 304.701  Negative charged surface: 405.709  Volume: 427.625
  Hydrophobic surface: 607.484  Hydrophilic surface: 102.927
 
 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.