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ASINEX-ZINC04992700

 MMsINC code: MMs00424865
Type: Neutral
Formula: C7H9NO3
SMILES:   o1nc(cc1C(C)C)C(O)=O
InChI:   InChI=1/C7H9NO3/c1-4(2)6-3-5(7(9)10)8-11-6/h3-4H,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -0.87048  SlogP: 1.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115793  Sterimol/B1: 2.3762  Sterimol/B2: 3.16277  Sterimol/B3: 3.45874
  Sterimol/B4: 4.87301  Sterimol/L: 11.4502 
 
 Surface and Volume Properties
  Accessible surface: 344.148  Positive charged surface: 198.732  Negative charged surface: 145.416  Volume: 142.375
  Hydrophobic surface: 162.725  Hydrophilic surface: 181.423
 
 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


MMs00424866
ASINEX-ZINC04992700