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PUBCHEM-ZINC01286122

 MMsINC code: MMs02794485
Type: Neutral
Formula: C27H20ClN3O7
SMILES:   ClC1=C(Nc2ccc(cc2)CC(=O)Nc2ccc(cc2)C(O)=O)C(=O)N(C1=O)c1cc(c
cc1)C(OC)=O
InChI:   InChI=1/C27H20ClN3O7/c1-38-27(37)17-3-2-4-20(14-17)31-24(33)22(28)23(25(31)34)30-19-9-5-15(6-10-19)13-21(32)29-18-11-7-16(8-12-18)26(35)36/h2-12,14,30H,13H2,1H3,(H,29,32)(H,35,36)

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Potential Energy
Epot(MMFF94)=156.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.924 g/mol  logS: -7.39272  SlogP: 3.89717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0730106  Sterimol/B1: 2.52712  Sterimol/B2: 4.72566  Sterimol/B3: 6.32241
  Sterimol/B4: 9.18069  Sterimol/L: 23.0755 
 
 Surface and Volume Properties
  Accessible surface: 830.852  Positive charged surface: 462.889  Negative charged surface: 367.963  Volume: 460.625
  Hydrophobic surface: 580.205  Hydrophilic surface: 250.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02794486
PUBCHEM-ZINC01286122