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IBS-ZINC03882527

 MMsINC code: MMs01871783
Type: Neutral
Formula: C20H28O4
SMILES:   O1CC=C(\C=C\C2C3(C(CCC2=C)C(CO)(C)C(O)CC3)C)C1=O
InChI:   InChI=1/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -4.63759  SlogP: 2.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134285  Sterimol/B1: 2.64815  Sterimol/B2: 4.80756  Sterimol/B3: 4.88077
  Sterimol/B4: 5.56899  Sterimol/L: 15.3178 
 
 Surface and Volume Properties
  Accessible surface: 549.626  Positive charged surface: 383.952  Negative charged surface: 165.675  Volume: 327.875
  Hydrophobic surface: 314.91  Hydrophilic surface: 234.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.