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ASINEX-ZINC02501072

 MMsINC code: MMs00273672
Type: Tautomer
Formula: C23H23NO6
SMILES:   O1c2cc(ccc2OC1)C\1N(CCCC)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1
InChI:   InChI=1/C23H23NO6/c1-3-4-11-24-20(15-7-10-17-18(12-15)30-13-29-17)19(22(26)23(24)27)21(25)14-5-8-16(28-2)9-6-14/h5-10,12,20,25H,3-4,11,13H2,1-2H3/b21-19-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -4.91228  SlogP: 3.7412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13662  Sterimol/B1: 4.27089  Sterimol/B2: 4.45299  Sterimol/B3: 4.50145
  Sterimol/B4: 8.11953  Sterimol/L: 15.679 
 
 Surface and Volume Properties
  Accessible surface: 630.019  Positive charged surface: 436.728  Negative charged surface: 193.291  Volume: 380
  Hydrophobic surface: 430.597  Hydrophilic surface: 199.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00273669
ASINEX-ZINC02501072