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PUBCHEM-ZINC05830163

 MMsINC code: MMs03405031
Type: Neutral
Formula: C13H18O5
SMILES:   O1C2C(OC13CCCCC3)C=C(CC2O)C(O)=O
InChI:   InChI=1/C13H18O5/c14-9-6-8(12(15)16)7-10-11(9)18-13(17-10)4-2-1-3-5-13/h7,9-11,14H,1-6H2,(H,15,16)/t9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=46.0898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.282 g/mol  logS: -1.89123  SlogP: 1.2064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116161  Sterimol/B1: 3.60104  Sterimol/B2: 3.78022  Sterimol/B3: 4.10973
  Sterimol/B4: 5.17385  Sterimol/L: 13.7256 
 
 Surface and Volume Properties
  Accessible surface: 454.545  Positive charged surface: 321.787  Negative charged surface: 132.758  Volume: 233.125
  Hydrophobic surface: 282.377  Hydrophilic surface: 172.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03405032
PUBCHEM-ZINC05830163