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ENAMINE-ZINC02094167

 MMsINC code: MMs01247962
Type: Neutral
Formula: C25H25NO4
SMILES:   O1c2c(ccc(OCC(=O)NCCC=3CCCCC=3)c2)C(=CC1=O)c1ccccc1
InChI:   InChI=1/C25H25NO4/c27-24(26-14-13-18-7-3-1-4-8-18)17-29-20-11-12-21-22(19-9-5-2-6-10-19)16-25(28)30-23(21)15-20/h2,5-7,9-12,15-16H,1,3-4,8,13-14,17H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -6.73879  SlogP: 4.24009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253176  Sterimol/B1: 2.46666  Sterimol/B2: 3.37865  Sterimol/B3: 3.63272
  Sterimol/B4: 9.00465  Sterimol/L: 21.7791 
 
 Surface and Volume Properties
  Accessible surface: 726.69  Positive charged surface: 461.842  Negative charged surface: 264.849  Volume: 393.375
  Hydrophobic surface: 587.272  Hydrophilic surface: 139.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.