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PUBCHEM-ZINC00330326

 MMsINC code: MMs02656445
Type: Neutral
Formula: C13H14O4
SMILES:   O1CCOC12C1C3C4C2C2C4C(C3)C12C(O)=O
InChI:   InChI=1/C13H14O4/c14-11(15)12-5-3-4-6-7(5)8(12)9(6)13(10(4)12)16-1-2-17-13/h4-10H,1-3H2,(H,14,15)/t4-,5+,6-,7+,8+,9-,10+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=69.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -1.81468  SlogP: 0.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319919  Sterimol/B1: 3.49218  Sterimol/B2: 4.03192  Sterimol/B3: 4.57586
  Sterimol/B4: 5.02121  Sterimol/L: 10.4275 
 
 Surface and Volume Properties
  Accessible surface: 404.214  Positive charged surface: 220.733  Negative charged surface: 67.9402  Volume: 207.75
  Hydrophobic surface: 312.325  Hydrophilic surface: 91.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02656446
PUBCHEM-ZINC00330326