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CHEMBLOCK-ZINC04029956

 MMsINC code: MMs00541703
Type: Neutral
Formula: C23H32O7
SMILES:   OC1(CC(=O)C(C(OCC(C)C)=O)C(C1C(OCC(C)C)=O)c1ccc(O)cc1)C
InChI:   InChI=1/C23H32O7/c1-13(2)11-29-21(26)19-17(25)10-23(5,28)20(22(27)30-12-14(3)4)18(19)15-6-8-16(24)9-7-15/h6-9,13-14,18-20,24,28H,10-12H2,1-5H3/t18-,19-,20+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.502 g/mol  logS: -3.2101  SlogP: 2.8304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827211  Sterimol/B1: 3.12394  Sterimol/B2: 3.40952  Sterimol/B3: 4.889
  Sterimol/B4: 8.07489  Sterimol/L: 19.1713 
 
 Surface and Volume Properties
  Accessible surface: 661.321  Positive charged surface: 460.533  Negative charged surface: 200.787  Volume: 398.75
  Hydrophobic surface: 432.616  Hydrophilic surface: 228.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.