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NCID-ZINC01856813

 MMsINC code: MMs02372248
Type: Neutral
Formula: C18H15Cl2NO6
SMILES:   Clc1cc(cc(C(O)=O)c1O)C(=CCCN)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)

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Potential Energy
Epot(MMFF94)=91.1454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.225 g/mol  logS: -4.21196  SlogP: 3.39879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192859  Sterimol/B1: 4.58451  Sterimol/B2: 5.73118  Sterimol/B3: 5.73517
  Sterimol/B4: 6.00411  Sterimol/L: 14.7121 
 
 Surface and Volume Properties
  Accessible surface: 632.259  Positive charged surface: 342.514  Negative charged surface: 289.745  Volume: 338.125
  Hydrophobic surface: 305.137  Hydrophilic surface: 327.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02372249
NCID-ZINC01856813