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PUBCHEM-ZINC06495106

 MMsINC code: MMs03767738
Type: Neutral
Formula: C15H22O4
SMILES:   O1CC12C1CC=C3COC(O)C3(O)C1(CCC2C)C
InChI:   InChI=1/C15H22O4/c1-9-5-6-13(2)11(14(9)8-19-14)4-3-10-7-18-12(16)15(10,13)17/h3,9,11-12,16-17H,4-8H2,1-2H3/t9-,11+,12+,13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.50567  SlogP: 1.2176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154158  Sterimol/B1: 3.4748  Sterimol/B2: 3.68175  Sterimol/B3: 3.70354
  Sterimol/B4: 5.28383  Sterimol/L: 11.8516 
 
 Surface and Volume Properties
  Accessible surface: 434.845  Positive charged surface: 305.723  Negative charged surface: 129.123  Volume: 255.125
  Hydrophobic surface: 279.11  Hydrophilic surface: 155.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.