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ENAMINE-ZINC03296224

 MMsINC code: MMs01356019
Type: Neutral
Formula: C23H31NO6
SMILES:   O(CCC)c1ccc(cc1OC)C(OCC(=O)c1cc(n(C(COC)C)c1C)C)=O
InChI:   InChI=1/C23H31NO6/c1-7-10-29-21-9-8-18(12-22(21)28-6)23(26)30-14-20(25)19-11-15(2)24(17(19)4)16(3)13-27-5/h8-9,11-12,16H,7,10,13-14H2,1-6H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.502 g/mol  logS: -3.92946  SlogP: 4.24494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226134  Sterimol/B1: 1.99887  Sterimol/B2: 4.11312  Sterimol/B3: 4.22721
  Sterimol/B4: 9.29973  Sterimol/L: 23.3595 
 
 Surface and Volume Properties
  Accessible surface: 776.543  Positive charged surface: 561.719  Negative charged surface: 214.824  Volume: 417.25
  Hydrophobic surface: 643.124  Hydrophilic surface: 133.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.