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ANALYTICONDISCOVERY-ZINC03838472

 MMsINC code: MMs00025924
Type: Neutral
Formula: C23H24N2O7
SMILES:   o1cccc1C(=O)NC1C=C(CC(O)C1O)C(=O)N1Cc2c(CC1C(OC)=O)cccc2
InChI:   InChI=1/C23H24N2O7/c1-31-23(30)17-10-13-5-2-3-6-14(13)12-25(17)22(29)15-9-16(20(27)18(26)11-15)24-21(28)19-7-4-8-32-19/h2-9,16-18,20,26-27H,10-12H2,1H3,(H,24,28)/t16-,17+,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.452 g/mol  logS: -3.85019  SlogP: 0.82277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238062  Sterimol/B1: 2.14995  Sterimol/B2: 2.82154  Sterimol/B3: 6.7243
  Sterimol/B4: 9.9445  Sterimol/L: 15.6731 
 
 Surface and Volume Properties
  Accessible surface: 697.497  Positive charged surface: 441.441  Negative charged surface: 256.056  Volume: 396.5
  Hydrophobic surface: 519.581  Hydrophilic surface: 177.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.