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CHEMBRIDGE-ZINC04104230

 MMsINC code: MMs00761648
Type: Neutral
Formula: C21H25NO4
SMILES:   O1c2c(OCC1C(NC(=O)c1ccc(OCCCC)cc1)C)cccc2
InChI:   InChI=1/C21H25NO4/c1-3-4-13-24-17-11-9-16(10-12-17)21(23)22-15(2)20-14-25-18-7-5-6-8-19(18)26-20/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,22,23)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.99674  SlogP: 3.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506376  Sterimol/B1: 3.76206  Sterimol/B2: 3.95455  Sterimol/B3: 4.36457
  Sterimol/B4: 7.80737  Sterimol/L: 17.4868 
 
 Surface and Volume Properties
  Accessible surface: 665.217  Positive charged surface: 437.006  Negative charged surface: 228.211  Volume: 353.125
  Hydrophobic surface: 574.138  Hydrophilic surface: 91.079
 
 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.