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ENAMINE-ZINC06850068

 MMsINC code: MMs01705618
Type: Neutral
Formula: C22H25NO6
SMILES:   O1CCCC1COc1ccc(cc1)C(=O)NCc1cc(C(OC)=O)c(OC)cc1
InChI:   InChI=1/C22H25NO6/c1-26-20-10-5-15(12-19(20)22(25)27-2)13-23-21(24)16-6-8-17(9-7-16)29-14-18-4-3-11-28-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -4.47642  SlogP: 3.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980401  Sterimol/B1: 2.00789  Sterimol/B2: 2.34134  Sterimol/B3: 8.12302
  Sterimol/B4: 8.82446  Sterimol/L: 19.352 
 
 Surface and Volume Properties
  Accessible surface: 733.354  Positive charged surface: 536.719  Negative charged surface: 196.635  Volume: 384.125
  Hydrophobic surface: 629.407  Hydrophilic surface: 103.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.