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ACROSORGANICS-ZINC04262123

 MMsINC code: MMs00017253
Type: Neutral
Formula: C10H14O4
SMILES:   OC1C(O)C(=CC=C1CCC)C(O)=O
InChI:   InChI=1/C10H14O4/c1-2-3-6-4-5-7(10(13)14)9(12)8(6)11/h4-5,8-9,11-12H,2-3H2,1H3,(H,13,14)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=29.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.39876  SlogP: 0.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100629  Sterimol/B1: 2.44959  Sterimol/B2: 3.8381  Sterimol/B3: 4.15082
  Sterimol/B4: 4.25863  Sterimol/L: 12.7124 
 
 Surface and Volume Properties
  Accessible surface: 400.982  Positive charged surface: 270.076  Negative charged surface: 130.905  Volume: 189.75
  Hydrophobic surface: 210.147  Hydrophilic surface: 190.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00017254
ACROSORGANICS-ZINC04262123