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PUBCHEM-ZINC03869457

 MMsINC code: MMs03078563
Type: Neutral
Formula: C9H12O4
SMILES:   OC1C(=CC=CC1O)CCC(O)=O
InChI:   InChI=1/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=24.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -0.11521  SlogP: 0.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182139  Sterimol/B1: 2.41881  Sterimol/B2: 3.39711  Sterimol/B3: 4.03903
  Sterimol/B4: 4.73789  Sterimol/L: 12.0335 
 
 Surface and Volume Properties
  Accessible surface: 378.458  Positive charged surface: 249.75  Negative charged surface: 128.709  Volume: 173.125
  Hydrophobic surface: 178.612  Hydrophilic surface: 199.846
 
 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


MMs03078564
PUBCHEM-ZINC03869457