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PUBCHEM-ZINC06467909

 MMsINC code: MMs03749594
Type: Neutral
Formula: C24H40O4
SMILES:   OC1CC2C(C3CCC(C(CCCO)C)C13C)C(O)CC1CC(=O)CCC12C
InChI:   InChI=1/C24H40O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-15,17-22,25,27-28H,4-13H2,1-3H3/t14-,15+,17-,18-,19+,20+,21+,22+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=249.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.58 g/mol  logS: -4.30795  SlogP: 3.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147079  Sterimol/B1: 2.28911  Sterimol/B2: 4.78689  Sterimol/B3: 5.8544
  Sterimol/B4: 6.02009  Sterimol/L: 15.3124 
 
 Surface and Volume Properties
  Accessible surface: 603.924  Positive charged surface: 442.416  Negative charged surface: 161.508  Volume: 394.125
  Hydrophobic surface: 398.439  Hydrophilic surface: 205.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.