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CHEMSTAR-ZINC04064817

 MMsINC code: MMs01092988
Type: Neutral
Formula: C26H16ClNO5
SMILES:   Clc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccccc3)C2=O)cc
c1
InChI:   InChI=1/C26H16ClNO5/c27-15-9-6-10-16(13-15)28-24(31)19-20(25(28)32)26(33-21(19)14-7-2-1-3-8-14)22(29)17-11-4-5-12-18(17)23(26)30/h1-13,19-21H/t19-,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=126.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.869 g/mol  logS: -6.87676  SlogP: 4.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155556  Sterimol/B1: 2.32264  Sterimol/B2: 3.04517  Sterimol/B3: 5.72594
  Sterimol/B4: 13.5268  Sterimol/L: 15.6552 
 
 Surface and Volume Properties
  Accessible surface: 669.278  Positive charged surface: 296.396  Negative charged surface: 372.882  Volume: 393.25
  Hydrophobic surface: 559.055  Hydrophilic surface: 110.223
 
 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.