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NCID-ZINC05600054

 MMsINC code: MMs02478845
Type: Neutral
Formula: C12H14O5
SMILES:   O1CCOC12C=CC1OC(=O)CC2(C1)CC=O
InChI:   InChI=1/C12H14O5/c13-4-3-11-7-9(17-10(14)8-11)1-2-12(11)15-5-6-16-12/h1-2,4,9H,3,5-8H2/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=55.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.239 g/mol  logS: -1.24134  SlogP: 0.5803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.330765  Sterimol/B1: 3.58544  Sterimol/B2: 4.30652  Sterimol/B3: 4.92313
  Sterimol/B4: 5.07177  Sterimol/L: 9.31393 
 
 Surface and Volume Properties
  Accessible surface: 393.904  Positive charged surface: 271.013  Negative charged surface: 122.891  Volume: 209.375
  Hydrophobic surface: 248.302  Hydrophilic surface: 145.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.