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PUBCHEM-ZINC00704227

 MMsINC code: MMs02731482
Type: Tautomer
Formula: C27H22ClNO5
SMILES:   Clc1ccc(cc1)C\1N(CC(CC(O)=O)c2ccccc2)C(=O)C(=O)/C/1=C(\O)/c1
ccccc1
InChI:   InChI=1/C27H22ClNO5/c28-21-13-11-18(12-14-21)24-23(25(32)19-9-5-2-6-10-19)26(33)27(34)29(24)16-20(15-22(30)31)17-7-3-1-4-8-17/h1-14,20,24,32H,15-16H2,(H,30,31)/b25-23+/t20-,24-/m1/s1

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Potential Energy
Epot(MMFF94)=121.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.928 g/mol  logS: -6.17858  SlogP: 5.1157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120192  Sterimol/B1: 2.74078  Sterimol/B2: 4.29413  Sterimol/B3: 6.69769
  Sterimol/B4: 7.65793  Sterimol/L: 18.4836 
 
 Surface and Volume Properties
  Accessible surface: 698.177  Positive charged surface: 362.622  Negative charged surface: 335.554  Volume: 429.5
  Hydrophobic surface: 538.659  Hydrophilic surface: 159.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02731478
PUBCHEM-ZINC00704227