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APOLLO-ZINC04289112

 MMsINC code: MMs00058637
Type: Neutral
Formula: C24H38O4
SMILES:   OC1C2=CC(O)CCC2(C2C(C3CCC(C(CCC(O)=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h12,14-19,21,25-26H,4-11,13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19-,21+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.564 g/mol  logS: -6.49476  SlogP: 4.398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104038  Sterimol/B1: 2.41036  Sterimol/B2: 3.61884  Sterimol/B3: 4.54364
  Sterimol/B4: 6.86534  Sterimol/L: 18.7571 
 
 Surface and Volume Properties
  Accessible surface: 621.426  Positive charged surface: 446.282  Negative charged surface: 175.144  Volume: 394.625
  Hydrophobic surface: 377.824  Hydrophilic surface: 243.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs00058638
APOLLO-ZINC04289112