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CHEMBLOCK-ZINC04004802

 MMsINC code: MMs00541409
Type: Neutral
Formula: C23H33NO6
SMILES:   OC1(CC(C(OC(C)C)=O)C(C(C(OC(C)C)=O)C1=O)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C23H33NO6/c1-13(2)29-21(26)17-12-23(5,28)20(25)19(22(27)30-14(3)4)18(17)15-8-10-16(11-9-15)24(6)7/h8-11,13-14,17-19,28H,12H2,1-7H3/t17-,18-,19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.518 g/mol  logS: -3.66665  SlogP: 2.6956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24406  Sterimol/B1: 2.23517  Sterimol/B2: 4.36002  Sterimol/B3: 7.42165
  Sterimol/B4: 8.84432  Sterimol/L: 16.4948 
 
 Surface and Volume Properties
  Accessible surface: 705.472  Positive charged surface: 533.902  Negative charged surface: 171.57  Volume: 413
  Hydrophobic surface: 523.528  Hydrophilic surface: 181.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.