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ENAMINE-ZINC04827714

 MMsINC code: MMs01553899
Type: Neutral
Formula: C23H25NO6
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1ccc(cc1)-c1ccc(OC(=O)C)cc1)C
InChI:   InChI=1/C23H25NO6/c1-15-12-24(13-16(2)29-15)22(26)14-28-23(27)20-6-4-18(5-7-20)19-8-10-21(11-9-19)30-17(3)25/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -5.55899  SlogP: 3.0715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184658  Sterimol/B1: 2.25835  Sterimol/B2: 2.41556  Sterimol/B3: 4.88055
  Sterimol/B4: 6.90739  Sterimol/L: 23.0123 
 
 Surface and Volume Properties
  Accessible surface: 721.634  Positive charged surface: 426.134  Negative charged surface: 285.12  Volume: 391.125
  Hydrophobic surface: 557.996  Hydrophilic surface: 163.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.