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PUBCHEM-ZINC06032073

 MMsINC code: MMs03504747
Type: Neutral
Formula: C20H32O3
SMILES:   OC1C23C(CCC(C2)C1=C)C1(C(CC3O)C(CCC1)(CO)C)C
InChI:   InChI=1/C20H32O3/c1-12-13-5-6-14-19(3)8-4-7-18(2,11-21)15(19)9-16(22)20(14,10-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14-,15+,16+,17-,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -3.79342  SlogP: 2.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214123  Sterimol/B1: 2.53521  Sterimol/B2: 4.88252  Sterimol/B3: 5.10414
  Sterimol/B4: 5.5415  Sterimol/L: 14.0029 
 
 Surface and Volume Properties
  Accessible surface: 508.351  Positive charged surface: 388.107  Negative charged surface: 120.244  Volume: 326.125
  Hydrophobic surface: 345.118  Hydrophilic surface: 163.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.