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CHEMBRIDGE-ZINC02805854

 MMsINC code: MMs00716767
Type: Ionized
Formula: C21H17N2O6-
SMILES:   O(C(C(=O)[O-])C)c1ccc(cc1)\C=C\1/C(=O)N(c2ccccc2C)C(=O)NC/1=
O
InChI:   InChI=1/C21H18N2O6/c1-12-5-3-4-6-17(12)23-19(25)16(18(24)22-21(23)28)11-14-7-9-15(10-8-14)29-13(2)20(26)27/h3-11,13H,1-2H3,(H,26,27)(H,22,24,28)/p-1/b16-11+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.375 g/mol  logS: -5.32332  SlogP: 1.17862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505106  Sterimol/B1: 2.51247  Sterimol/B2: 3.28314  Sterimol/B3: 4.61882
  Sterimol/B4: 6.62123  Sterimol/L: 20.1004 
 
 Surface and Volume Properties
  Accessible surface: 639.374  Positive charged surface: 343.634  Negative charged surface: 295.739  Volume: 356.5
  Hydrophobic surface: 412.256  Hydrophilic surface: 227.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00716766
CHEMBRIDGE-ZINC02805854