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PUBCHEM-ZINC05566237

 MMsINC code: MMs03308555
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C(C(=C)C1=O)C(O)\C=C(\CCC1OC1(C2)C)/C
InChI:   InChI=1/C15H20O4/c1-8-4-5-12-15(3,19-12)7-11-13(10(16)6-8)9(2)14(17)18-11/h6,10-13,16H,2,4-5,7H2,1,3H3/b8-6-/t10-,11+,12-,13+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -2.09652  SlogP: 1.7328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.370556  Sterimol/B1: 2.71535  Sterimol/B2: 3.9622  Sterimol/B3: 4.69174
  Sterimol/B4: 5.65377  Sterimol/L: 11.8919 
 
 Surface and Volume Properties
  Accessible surface: 448.701  Positive charged surface: 275.155  Negative charged surface: 173.546  Volume: 255.125
  Hydrophobic surface: 290.948  Hydrophilic surface: 157.753
 
 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.