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PUBCHEM-ZINC04532074

 MMsINC code: MMs03130107
Type: Neutral
Formula: C23H34O5
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C(OC)OC
InChI:   InChI=1/C23H34O5/c1-14(24)28-20-8-7-18-17-6-5-15-13-16(25)9-12-23(15,21(26-3)27-4)19(17)10-11-22(18,20)2/h13,17-21H,5-12H2,1-4H3/t17-,18+,19-,20-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.98059  SlogP: 4.049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216149  Sterimol/B1: 3.32197  Sterimol/B2: 4.22807  Sterimol/B3: 4.72824
  Sterimol/B4: 6.61111  Sterimol/L: 15.2161 
 
 Surface and Volume Properties
  Accessible surface: 610.022  Positive charged surface: 442.118  Negative charged surface: 167.904  Volume: 383.625
  Hydrophobic surface: 511.742  Hydrophilic surface: 98.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.