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CHEMBRIDGE-ZINC02355856

 MMsINC code: MMs00708084
Type: Ionized
Formula: C20H14ClN2O6-
SMILES:   Clc1cc(N2C(=O)\C(=C/c3ccc(OC(C(=O)[O-])C)cc3)\C(=O)NC2=O)ccc
1
InChI:   InChI=1/C20H15ClN2O6/c1-11(19(26)27)29-15-7-5-12(6-8-15)9-16-17(24)22-20(28)23(18(16)25)14-4-2-3-13(21)10-14/h2-11H,1H3,(H,26,27)(H,22,24,28)/p-1/b16-9-/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.793 g/mol  logS: -5.89714  SlogP: 1.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542826  Sterimol/B1: 2.21884  Sterimol/B2: 5.12408  Sterimol/B3: 6.26699
  Sterimol/B4: 6.47829  Sterimol/L: 16.9398 
 
 Surface and Volume Properties
  Accessible surface: 638.044  Positive charged surface: 300.634  Negative charged surface: 337.41  Volume: 354.625
  Hydrophobic surface: 394.67  Hydrophilic surface: 243.374
 
 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:


MMs00708083
CHEMBRIDGE-ZINC02355856