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ENAMINE-ZINC05753691

 MMsINC code: MMs01637602
Type: Neutral
Formula: C22H32O5
SMILES:   O(C(=O)COC(=O)COc1cc(cc(c1)C)C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C22H32O5/c1-14(2)19-7-6-15(3)11-20(19)27-22(24)13-26-21(23)12-25-18-9-16(4)8-17(5)10-18/h8-10,14-15,19-20H,6-7,11-13H2,1-5H3/t15-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.493 g/mol  logS: -6.41801  SlogP: 4.22944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0480002  Sterimol/B1: 2.14659  Sterimol/B2: 3.66647  Sterimol/B3: 5.92746
  Sterimol/B4: 7.45256  Sterimol/L: 20.6115 
 
 Surface and Volume Properties
  Accessible surface: 718.89  Positive charged surface: 488.01  Negative charged surface: 230.88  Volume: 386.625
  Hydrophobic surface: 577.735  Hydrophilic surface: 141.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.