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ASINEX-ZINC04832635

 MMsINC code: MMs00375656
Type: Neutral
Formula: C26H27NO4
SMILES:   O1C(=C/C(/OC12CCCCC2)=C/C=N/c1ccc(cc1)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C26H27NO4/c1-2-29-25(28)21-11-13-22(14-12-21)27-18-15-23-19-24(20-9-5-3-6-10-20)31-26(30-23)16-7-4-8-17-26/h3,5-6,9-15,18-19H,2,4,7-8,16-17H2,1H3/b23-15-,27-18+

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Potential Energy
Epot(MMFF94)=91.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -6.87896  SlogP: 6.1978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251848  Sterimol/B1: 3.40867  Sterimol/B2: 3.92624  Sterimol/B3: 4.21491
  Sterimol/B4: 7.50959  Sterimol/L: 22.2014 
 
 Surface and Volume Properties
  Accessible surface: 748.031  Positive charged surface: 473.831  Negative charged surface: 274.199  Volume: 416.875
  Hydrophobic surface: 660.989  Hydrophilic surface: 87.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.