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OAKWOOD-ZINC02569792

 MMsINC code: MMs02546390
Type: Neutral
Formula: C24H28N2O6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCNC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C24H28N2O6/c1-24(2,3)32-22(29)25-13-12-20(21(27)28)26-23(30)31-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.496 g/mol  logS: -5.52127  SlogP: 3.8931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346769  Sterimol/B1: 1.969  Sterimol/B2: 4.90378  Sterimol/B3: 4.95593
  Sterimol/B4: 9.5445  Sterimol/L: 20.2882 
 
 Surface and Volume Properties
  Accessible surface: 765.701  Positive charged surface: 471.576  Negative charged surface: 283.791  Volume: 419.875
  Hydrophobic surface: 532.324  Hydrophilic surface: 233.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02546391
OAKWOOD-ZINC02569792