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OAKWOOD-ZINC04265355

 MMsINC code: MMs02550525
Type: Neutral
Formula: C29H31NO6
SMILES:   O(C(OCC)c1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O)C
C
InChI:   InChI=1/C29H31NO6/c1-3-34-28(35-4-2)20-15-13-19(14-16-20)26(17-27(31)32)30-29(33)36-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25-26,28H,3-4,17-18H2,1-2H3,(H,30,33)(H,31,32)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.568 g/mol  logS: -6.53229  SlogP: 6.0037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033974  Sterimol/B1: 2.24393  Sterimol/B2: 2.96753  Sterimol/B3: 5.3744
  Sterimol/B4: 10.8184  Sterimol/L: 23.0326 
 
 Surface and Volume Properties
  Accessible surface: 848.517  Positive charged surface: 521.509  Negative charged surface: 317.345  Volume: 474.875
  Hydrophobic surface: 665.69  Hydrophilic surface: 182.827
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02550526
OAKWOOD-ZINC04265355