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PUBCHEM-ZINC05600055

 MMsINC code: MMs03320198
Type: Neutral
Formula: C13H16O5
SMILES:   O1CCOC12C=CC1OC(=O)CC2(C1)CC1OC1
InChI:   InChI=1/C13H16O5/c14-11-7-12(6-10-8-15-10)5-9(18-11)1-2-13(12)16-3-4-17-13/h1-2,9-10H,3-8H2/t9-,10+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.266 g/mol  logS: -1.82012  SlogP: 0.7802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.258273  Sterimol/B1: 2.90315  Sterimol/B2: 3.45638  Sterimol/B3: 4.2615
  Sterimol/B4: 6.75319  Sterimol/L: 11.2496 
 
 Surface and Volume Properties
  Accessible surface: 423.397  Positive charged surface: 283.753  Negative charged surface: 139.645  Volume: 226.5
  Hydrophobic surface: 311.015  Hydrophilic surface: 112.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.