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LOPAC-ZINC04475086

 MMsINC code: MMs02126247
Type: Neutral
Formula: C16H24O4
SMILES:   O1C(CCC\C=C\C2CC(O)CC2(O)C\C=C\C1=O)C
InChI:   InChI=1/C16H24O4/c1-12-6-3-2-4-7-13-10-14(17)11-16(13,19)9-5-8-15(18)20-12/h4-5,7-8,12-14,17,19H,2-3,6,9-11H2,1H3/b7-4+,8-5+/t12-,13-,14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.364 g/mol  logS: -1.87101  SlogP: 2.1065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156605  Sterimol/B1: 2.20138  Sterimol/B2: 5.04739  Sterimol/B3: 5.09843
  Sterimol/B4: 5.59734  Sterimol/L: 12.5714 
 
 Surface and Volume Properties
  Accessible surface: 476.86  Positive charged surface: 319.59  Negative charged surface: 157.27  Volume: 276
  Hydrophobic surface: 308.246  Hydrophilic surface: 168.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.