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ENAMINE-ZINC04549719

 MMsINC code: MMs01547042
Type: Neutral
Formula: C23H27NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C(OCC(=O)N1CC(CCC1)C)=O
InChI:   InChI=1/C23H27NO5/c1-17-7-6-12-24(14-17)22(25)16-29-23(26)19-10-11-20(21(13-19)27-2)28-15-18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12,14-16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -4.65777  SlogP: 3.9559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230027  Sterimol/B1: 2.43292  Sterimol/B2: 3.4646  Sterimol/B3: 3.87094
  Sterimol/B4: 8.85757  Sterimol/L: 22.252 
 
 Surface and Volume Properties
  Accessible surface: 726.989  Positive charged surface: 499.237  Negative charged surface: 227.752  Volume: 391.75
  Hydrophobic surface: 618.06  Hydrophilic surface: 108.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.