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NCID-ZINC05202247

 MMsINC code: MMs02447911
Type: Neutral
Formula: C15H20O3
SMILES:   O1C2C(CCC3(CCCC(=C)C23O)C)C(=C)C1=O
InChI:   InChI=1/C15H20O3/c1-9-5-4-7-14(3)8-6-11-10(2)13(16)18-12(11)15(9,14)17/h11-12,17H,1-2,4-8H2,3H3/t11-,12-,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=114.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -2.29136  SlogP: 2.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304976  Sterimol/B1: 2.37199  Sterimol/B2: 2.81805  Sterimol/B3: 4.64847
  Sterimol/B4: 6.75039  Sterimol/L: 11.9143 
 
 Surface and Volume Properties
  Accessible surface: 423.397  Positive charged surface: 264.458  Negative charged surface: 158.938  Volume: 244.25
  Hydrophobic surface: 258.228  Hydrophilic surface: 165.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.