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OAKWOOD-ZINC02598929

 MMsINC code: MMs02547262
Type: Neutral
Formula: C25H21NO6
SMILES:   O1c2cc(ccc2OC1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C25H21NO6/c27-24(28)12-21(15-9-10-22-23(11-15)32-14-31-22)26-25(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20-21H,12-14H2,(H,26,29)(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.444 g/mol  logS: -5.6934  SlogP: 4.5653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167208  Sterimol/B1: 2.64077  Sterimol/B2: 5.96434  Sterimol/B3: 6.76577
  Sterimol/B4: 7.1861  Sterimol/L: 16.2788 
 
 Surface and Volume Properties
  Accessible surface: 702.175  Positive charged surface: 420.184  Negative charged surface: 272.565  Volume: 397.875
  Hydrophobic surface: 519.8  Hydrophilic surface: 182.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs02547263
OAKWOOD-ZINC02598929