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NCID-ZINC05412169

 MMsINC code: MMs02460523
Type: Neutral
Formula: C19H24O5
SMILES:   O1\C(=C/C#CC#CC)\C(OC(=O)CC(C)C)C(O)C12OCCCC2
InChI:   InChI=1/C19H24O5/c1-4-5-6-7-10-15-17(23-16(20)13-14(2)3)18(21)19(24-15)11-8-9-12-22-19/h10,14,17-18,21H,8-9,11-13H2,1-3H3/b15-10-/t17-,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=68.0547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.396 g/mol  logS: -4.90685  SlogP: 2.14282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115603  Sterimol/B1: 2.52569  Sterimol/B2: 4.22334  Sterimol/B3: 4.46813
  Sterimol/B4: 10.3767  Sterimol/L: 15.9752 
 
 Surface and Volume Properties
  Accessible surface: 643.743  Positive charged surface: 397.735  Negative charged surface: 196.465  Volume: 336.625
  Hydrophobic surface: 499.572  Hydrophilic surface: 144.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02460524
NCID-ZINC05412169