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ENAMINE-ZINC04925641

 MMsINC code: MMs01565130
Type: Neutral
Formula: C23H29NO5
SMILES:   O1CCOc2c1cc(cc2)C(OCC(=O)NC(C)C12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C23H29NO5/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)24-21(25)13-29-22(26)18-2-3-19-20(9-18)28-5-4-27-19/h2-3,9,14-17H,4-8,10-13H2,1H3,(H,24,25)/t14-,15-,16+,17-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -6.23371  SlogP: 3.3357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409606  Sterimol/B1: 2.20702  Sterimol/B2: 2.3902  Sterimol/B3: 5.50684
  Sterimol/B4: 6.41358  Sterimol/L: 20.9778 
 
 Surface and Volume Properties
  Accessible surface: 665.807  Positive charged surface: 490.995  Negative charged surface: 174.812  Volume: 380.125
  Hydrophobic surface: 555.434  Hydrophilic surface: 110.373
 
 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.