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NCID-ZINC02042858

 MMsINC code: MMs02379309
Type: Neutral
Formula: C7H8O3
SMILES:   O1C=CC=C(C(O)=O)C1C
InChI:   InChI=1/C7H8O3/c1-5-6(7(8)9)3-2-4-10-5/h2-5H,1H3,(H,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=16.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.138 g/mol  logS: -0.87127  SlogP: 0.9298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149411  Sterimol/B1: 2.18936  Sterimol/B2: 2.47149  Sterimol/B3: 3.64336
  Sterimol/B4: 5.68449  Sterimol/L: 9.73057 
 
 Surface and Volume Properties
  Accessible surface: 305.135  Positive charged surface: 174.369  Negative charged surface: 130.766  Volume: 130.875
  Hydrophobic surface: 178.365  Hydrophilic surface: 126.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02379310
NCID-ZINC02042858