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NCID-ZINC05734536

 MMsINC code: MMs02492562
Type: Neutral
Formula: C20H30O5
SMILES:   O1C(CC2C3(C(CCC12CO)C(CCC3)(C)C)C)C1=CC(OC1O)=O
InChI:   InChI=1/C20H30O5/c1-18(2)6-4-7-19(3)14(18)5-8-20(11-21)15(19)10-13(25-20)12-9-16(22)24-17(12)23/h9,13-15,17,21,23H,4-8,10-11H2,1-3H3/t13-,14+,15-,17-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.455 g/mol  logS: -5.48206  SlogP: 2.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206012  Sterimol/B1: 2.78231  Sterimol/B2: 4.30707  Sterimol/B3: 5.44502
  Sterimol/B4: 5.93143  Sterimol/L: 15.6122 
 
 Surface and Volume Properties
  Accessible surface: 543.981  Positive charged surface: 365.494  Negative charged surface: 178.488  Volume: 339
  Hydrophobic surface: 322.639  Hydrophilic surface: 221.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.