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ENAMINE-ZINC05043056

 MMsINC code: MMs01578245
Type: Neutral
Formula: C25H27NO4
SMILES:   O(C(=O)c1ccccc1C(=O)c1ccccc1)C(C(=O)NCCC=1CCCCC=1)C
InChI:   InChI=1/C25H27NO4/c1-18(24(28)26-17-16-19-10-4-2-5-11-19)30-25(29)22-15-9-8-14-21(22)23(27)20-12-6-3-7-13-20/h3,6-10,12-15,18H,2,4-5,11,16-17H2,1H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -6.30655  SlogP: 4.4696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491323  Sterimol/B1: 2.79004  Sterimol/B2: 4.31624  Sterimol/B3: 5.55835
  Sterimol/B4: 7.62265  Sterimol/L: 19.2409 
 
 Surface and Volume Properties
  Accessible surface: 721.079  Positive charged surface: 455.494  Negative charged surface: 265.585  Volume: 405
  Hydrophobic surface: 603.001  Hydrophilic surface: 118.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.