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APOLLO-ZINC02557838

 MMsINC code: MMs00053589
Type: Neutral
Formula: C7H9NO3
SMILES:   o1nc(CC)c(C(O)=O)c1C
InChI:   InChI=1/C7H9NO3/c1-3-5-6(7(9)10)4(2)11-8-5/h3H2,1-2H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=22.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.82918  SlogP: 1.24359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124681  Sterimol/B1: 2.11562  Sterimol/B2: 3.88827  Sterimol/B3: 3.91398
  Sterimol/B4: 4.65209  Sterimol/L: 10.3092 
 
 Surface and Volume Properties
  Accessible surface: 336.569  Positive charged surface: 188.481  Negative charged surface: 148.088  Volume: 142.625
  Hydrophobic surface: 206.071  Hydrophilic surface: 130.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00053590
APOLLO-ZINC02557838