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AURORAFEINCHEMIE-ZINC04073688

 MMsINC code: MMs00466525
Type: Neutral
Formula: C25H27NO5
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)N1CC3CCCCC3(O)CC1)c2C
InChI:   InChI=1/C25H27NO5/c1-16-21(10-9-19-18-7-2-3-8-20(18)24(28)31-23(16)19)30-15-22(27)26-13-12-25(29)11-5-4-6-17(25)14-26/h2-3,7-10,17,29H,4-6,11-15H2,1H3/t17-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -6.46276  SlogP: 3.72702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053464  Sterimol/B1: 1.98163  Sterimol/B2: 3.58935  Sterimol/B3: 4.83434
  Sterimol/B4: 8.23588  Sterimol/L: 19.5985 
 
 Surface and Volume Properties
  Accessible surface: 672.682  Positive charged surface: 438.64  Negative charged surface: 224.06  Volume: 396.625
  Hydrophobic surface: 555.425  Hydrophilic surface: 117.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.