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NCID-ZINC05723811

 MMsINC code: MMs02490633
Type: Tautomer
Formula: C26H17Cl2NO6
SMILES:   Clc1cc(ccc1Cl)/C(/O)=C(\C(=O)C(=O)Nc1ccc(cc1)C(=O)C)/C1OC(=O
)c2c1cccc2
InChI:   InChI=1/C26H17Cl2NO6/c1-13(30)14-6-9-16(10-7-14)29-25(33)23(32)21(22(31)15-8-11-19(27)20(28)12-15)24-17-4-2-3-5-18(17)26(34)35-24/h2-12,24,31H,1H3,(H,29,33)/b22-21+/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=180.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.329 g/mol  logS: -7.95503  SlogP: 5.6801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919249  Sterimol/B1: 3.50906  Sterimol/B2: 5.2244  Sterimol/B3: 6.031
  Sterimol/B4: 7.68245  Sterimol/L: 19.4819 
 
 Surface and Volume Properties
  Accessible surface: 715.621  Positive charged surface: 322.774  Negative charged surface: 392.847  Volume: 425.875
  Hydrophobic surface: 541.494  Hydrophilic surface: 174.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02490629
NCID-ZINC05723811