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ENAMINE-ZINC03416356

 MMsINC code: MMs01429110
Type: Neutral
Formula: C23H29NO5
SMILES:   O(CC)c1cc(ccc1OCC(C)C)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C23H29NO5/c1-5-27-21-13-19(11-12-20(21)28-14-16(2)3)23(26)29-15-22(25)24-17(4)18-9-7-6-8-10-18/h6-13,16-17H,5,14-15H2,1-4H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -5.19301  SlogP: 4.2498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238162  Sterimol/B1: 2.53806  Sterimol/B2: 3.35652  Sterimol/B3: 4.11306
  Sterimol/B4: 10.1472  Sterimol/L: 22.1301 
 
 Surface and Volume Properties
  Accessible surface: 763.812  Positive charged surface: 504.55  Negative charged surface: 259.262  Volume: 401.875
  Hydrophobic surface: 594.301  Hydrophilic surface: 169.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.