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ENAMINE-ZINC06603162

 MMsINC code: MMs01684340
Type: Neutral
Formula: C22H24N2O6
SMILES:   O1CCCC1CNC(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C22H24N2O6/c25-20(23-13-19-7-4-12-28-19)15-29-21(26)14-24-22(27)16-8-10-18(11-9-16)30-17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,23,25)(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.58948  SlogP: 2.0471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0175047  Sterimol/B1: 2.18539  Sterimol/B2: 2.79453  Sterimol/B3: 4.45179
  Sterimol/B4: 7.31898  Sterimol/L: 25.1575 
 
 Surface and Volume Properties
  Accessible surface: 748.133  Positive charged surface: 492.068  Negative charged surface: 256.065  Volume: 389
  Hydrophobic surface: 594.81  Hydrophilic surface: 153.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.