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NCID-ZINC05520637

 MMsINC code: MMs02470353
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C(CC3(C)C(O)(CCC3=O)C(C2)C)C(=C)C1=O
InChI:   InChI=1/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3/t8-,10+,11+,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=111.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.68536  SlogP: 1.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3701  Sterimol/B1: 2.5576  Sterimol/B2: 2.73095  Sterimol/B3: 4.94466
  Sterimol/B4: 6.95591  Sterimol/L: 10.6054 
 
 Surface and Volume Properties
  Accessible surface: 424.513  Positive charged surface: 266.785  Negative charged surface: 157.728  Volume: 248.125
  Hydrophobic surface: 253.242  Hydrophilic surface: 171.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.