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CHEMSTAR-ZINC04182214

 MMsINC code: MMs01111020
Type: Neutral
Formula: C28H20ClNO5
SMILES:   Clc1ccc(cc1)C1OC2(C3C1C(=O)N(c1cccc(C)c1C)C3=O)C(=O)c1c(cccc
1)C2=O
InChI:   InChI=1/C28H20ClNO5/c1-14-6-5-9-20(15(14)2)30-26(33)21-22(27(30)34)28(35-23(21)16-10-12-17(29)13-11-16)24(31)18-7-3-4-8-19(18)25(28)32/h3-13,21-23H,1-2H3/t21-,22+,23+/m1/s1

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Potential Energy
Epot(MMFF94)=151.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.923 g/mol  logS: -7.51115  SlogP: 4.74744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167026  Sterimol/B1: 4.06241  Sterimol/B2: 5.66563  Sterimol/B3: 6.48295
  Sterimol/B4: 8.93841  Sterimol/L: 15.1518 
 
 Surface and Volume Properties
  Accessible surface: 715.642  Positive charged surface: 321.289  Negative charged surface: 394.354  Volume: 429.875
  Hydrophobic surface: 603.649  Hydrophilic surface: 111.993
 
 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.