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PUBCHEM-ZINC06255749

 MMsINC code: MMs03641181
Type: Neutral
Formula: C25H29NO4
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(OCc1ccc(cc1)C(C)(C)C)=O
InChI:   InChI=1/C25H29NO4/c1-16(2)12-13-26-22(27)20-11-8-18(14-21(20)23(26)28)24(29)30-15-17-6-9-19(10-7-17)25(3,4)5/h6-11,14,16H,12-13,15H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -7.66336  SlogP: 5.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295459  Sterimol/B1: 2.41056  Sterimol/B2: 2.71178  Sterimol/B3: 4.95274
  Sterimol/B4: 6.09157  Sterimol/L: 23.238 
 
 Surface and Volume Properties
  Accessible surface: 738.191  Positive charged surface: 466.432  Negative charged surface: 271.759  Volume: 409.875
  Hydrophobic surface: 528.386  Hydrophilic surface: 209.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.