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PUBCHEM-ZINC00625927

 MMsINC code: MMs02715160
Type: Neutral
Formula: C25H37NO6
SMILES:   OC1(CC(=O)C(C(OCC(C)C)=O)C(C1C(OCC(C)C)=O)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C25H37NO6/c1-15(2)13-31-23(28)21-19(27)12-25(5,30)22(24(29)32-14-16(3)4)20(21)17-8-10-18(11-9-17)26(6)7/h8-11,15-16,20-22,30H,12-14H2,1-7H3/t20-,21+,22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.572 g/mol  logS: -3.49946  SlogP: 3.1908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838094  Sterimol/B1: 2.7678  Sterimol/B2: 4.61296  Sterimol/B3: 4.6154
  Sterimol/B4: 9.50357  Sterimol/L: 19.3649 
 
 Surface and Volume Properties
  Accessible surface: 767.96  Positive charged surface: 580.762  Negative charged surface: 187.198  Volume: 448.875
  Hydrophobic surface: 592.124  Hydrophilic surface: 175.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.