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NCID-ZINC01856813

 MMsINC code: MMs02372249
Type: Ionized
Formula: C18H14Cl2NO6-
SMILES:   Clc1cc(cc(C(=O)[O-])c1O)C(=CCC[NH3+])c1cc(C(=O)[O-])c(O)c(Cl
)c1
InChI:   InChI=1/C18H15Cl2NO6/c19-13-6-8(4-11(15(13)22)17(24)25)10(2-1-3-21)9-5-12(18(26)27)16(23)14(20)7-9/h2,4-7,22-23H,1,3,21H2,(H,24,25)(H,26,27)/p-1

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Potential Energy
Epot(MMFF94)=8.20504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.217 g/mol  logS: -4.70847  SlogP: 0.01259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111032  Sterimol/B1: 3.74607  Sterimol/B2: 4.31022  Sterimol/B3: 5.23136
  Sterimol/B4: 6.71592  Sterimol/L: 15.0047 
 
 Surface and Volume Properties
  Accessible surface: 579.457  Positive charged surface: 254.345  Negative charged surface: 325.112  Volume: 332.875
  Hydrophobic surface: 319.134  Hydrophilic surface: 260.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02372248
NCID-ZINC01856813