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PUBCHEM-ZINC02382714

 MMsINC code: MMs02886155
Type: Neutral
Formula: C13H16O5
SMILES:   O=C1CC(CC(=O)C1C(=O)C1CC1)C(OCC)=O
InChI:   InChI=1/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,11H,2-6H2,1H3/t8-,11+

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Potential Energy
Epot(MMFF94)=20.0233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.266 g/mol  logS: -1.05447  SlogP: 0.693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949086  Sterimol/B1: 2.8362  Sterimol/B2: 3.69105  Sterimol/B3: 4.21383
  Sterimol/B4: 6.26238  Sterimol/L: 15.2287 
 
 Surface and Volume Properties
  Accessible surface: 478.684  Positive charged surface: 293.097  Negative charged surface: 185.587  Volume: 235.5
  Hydrophobic surface: 288.916  Hydrophilic surface: 189.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02886158
PUBCHEM-ZINC02382714


MMs02886157
PUBCHEM-ZINC02382714


MMs02886156
PUBCHEM-ZINC02382714


MMs02886159
PUBCHEM-ZINC02382714