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PUBCHEM-ZINC04531991

 MMsINC code: MMs03130063
Type: Neutral
Formula: C24H34O4
SMILES:   O=C1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h12,14,17-20H,4-11,13H2,1-3H3,(H,27,28)/t14-,17-,18+,19+,20-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.34279  SlogP: 4.8144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108159  Sterimol/B1: 2.63557  Sterimol/B2: 3.68196  Sterimol/B3: 4.82913
  Sterimol/B4: 5.78389  Sterimol/L: 18.6529 
 
 Surface and Volume Properties
  Accessible surface: 594.878  Positive charged surface: 374.935  Negative charged surface: 219.943  Volume: 380.75
  Hydrophobic surface: 374.638  Hydrophilic surface: 220.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03130064
PUBCHEM-ZINC04531991