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PUBCHEM-ZINC04199393

 MMsINC code: MMs03098455
Type: Neutral
Formula: C27H18ClNO5
SMILES:   Clc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccccc3)C2=O)cc
c1C
InChI:   InChI=1/C27H18ClNO5/c1-14-11-12-16(13-19(14)28)29-25(32)20-21(26(29)33)27(34-22(20)15-7-3-2-4-8-15)23(30)17-9-5-6-10-18(17)24(27)31/h2-13,20-22H,1H3/t20-,21-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=132.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.896 g/mol  logS: -7.03723  SlogP: 4.43902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11702  Sterimol/B1: 2.54172  Sterimol/B2: 3.58044  Sterimol/B3: 4.82184
  Sterimol/B4: 10.6447  Sterimol/L: 17.2627 
 
 Surface and Volume Properties
  Accessible surface: 676.546  Positive charged surface: 333.918  Negative charged surface: 342.628  Volume: 411.125
  Hydrophobic surface: 578.457  Hydrophilic surface: 98.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.