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PUBCHEM-ZINC06036226

 MMsINC code: MMs03506034
Type: Neutral
Formula: C24H38O2
SMILES:   OC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC3)C=CCC1)C
InChI:   InChI=1/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,16-21H,5,7-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.566 g/mol  logS: -9.04265  SlogP: 6.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105112  Sterimol/B1: 2.21933  Sterimol/B2: 4.03923  Sterimol/B3: 4.34108
  Sterimol/B4: 6.53916  Sterimol/L: 17.2335 
 
 Surface and Volume Properties
  Accessible surface: 587.623  Positive charged surface: 424.703  Negative charged surface: 162.919  Volume: 379.375
  Hydrophobic surface: 427.138  Hydrophilic surface: 160.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03506035
PUBCHEM-ZINC06036226