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ENAMINE-ZINC03416355

 MMsINC code: MMs01429109
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9373 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: 0.0258784  Sterimol/B1: 2.53877  Sterimol/B2: 3.60541  Sterimol/B3: 3.94115
  Sterimol/B4: 10.151  Sterimol/L: 21.9639 
 
 Surface and Volume Properties
  Accessible surface: 764.233  Positive charged surface: 504.954  Negative charged surface: 259.278  Volume: 403.75
  Hydrophobic surface: 595.804  Hydrophilic surface: 168.429
 
 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.