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NCID-ZINC05721812

 MMsINC code: MMs02488889
Type: Neutral
Formula: C15H24O4
SMILES:   O1C2C(CC3(C(C(C2)C)C(O)CC3O)C)C(C)C1=O
InChI:   InChI=1/C15H24O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7-13,16-17H,4-6H2,1-3H3/t7-,8-,9+,10+,11+,12-,13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.353 g/mol  logS: -1.8769  SlogP: 1.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216593  Sterimol/B1: 2.38663  Sterimol/B2: 3.42652  Sterimol/B3: 4.02081
  Sterimol/B4: 7.20406  Sterimol/L: 12.5321 
 
 Surface and Volume Properties
  Accessible surface: 452.703  Positive charged surface: 316.798  Negative charged surface: 135.905  Volume: 257.5
  Hydrophobic surface: 251.649  Hydrophilic surface: 201.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.