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PUBCHEM-ZINC06824728

 MMsINC code: MMs03869132
Type: Neutral
Formula: C20H30O4
SMILES:   O=C1CCC2(C(CCC34C2CCC(C3)C(C4)C(O)=O)C1(CO)C)C
InChI:   InChI=1/C20H30O4/c1-18-7-6-16(22)19(2,11-21)14(18)5-8-20-9-12(3-4-15(18)20)13(10-20)17(23)24/h12-15,21H,3-11H2,1-2H3,(H,23,24)/t12-,13+,14+,15+,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -4.59862  SlogP: 3.2714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176779  Sterimol/B1: 2.27016  Sterimol/B2: 3.65663  Sterimol/B3: 5.07183
  Sterimol/B4: 5.56273  Sterimol/L: 14.4424 
 
 Surface and Volume Properties
  Accessible surface: 509.022  Positive charged surface: 360.221  Negative charged surface: 148.801  Volume: 325.125
  Hydrophobic surface: 331.26  Hydrophilic surface: 177.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03869133
PUBCHEM-ZINC06824728