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NCID-ZINC05723792

 MMsINC code: MMs02490607
Type: Tautomer
Formula: C25H16Cl2N2O6
SMILES:   Clc1cc(ccc1Cl)C(=O)C(C(=O)C(=O)Nc1ccccc1C(=O)N)C1OC(=O)c2c1c
ccc2
InChI:   InChI=1/C25H16Cl2N2O6/c26-16-10-9-12(11-17(16)27)20(30)19(22-13-5-1-2-6-14(13)25(34)35-22)21(31)24(33)29-18-8-4-3-7-15(18)23(28)32/h1-11,19,22H,(H2,28,32)(H,29,33)/t19-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=131.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.317 g/mol  logS: -7.79322  SlogP: 4.1062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185689  Sterimol/B1: 2.36142  Sterimol/B2: 4.69121  Sterimol/B3: 6.44539
  Sterimol/B4: 7.42656  Sterimol/L: 18.1241 
 
 Surface and Volume Properties
  Accessible surface: 706.69  Positive charged surface: 313.313  Negative charged surface: 393.377  Volume: 421.375
  Hydrophobic surface: 496.76  Hydrophilic surface: 209.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02490605
NCID-ZINC05723792