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ASINEX-ZINC00873706

 MMsINC code: MMs00202874
Type: Neutral
Formula: C7H9NO3
SMILES:   o1nc(cc1CCC)C(O)=O
InChI:   InChI=1/C7H9NO3/c1-2-3-5-4-6(7(9)10)8-11-5/h4H,2-3H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -1.18393  SlogP: 1.32527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057806  Sterimol/B1: 2.4641  Sterimol/B2: 3.06614  Sterimol/B3: 3.15478
  Sterimol/B4: 3.6365  Sterimol/L: 12.4363 
 
 Surface and Volume Properties
  Accessible surface: 347.448  Positive charged surface: 205.103  Negative charged surface: 142.344  Volume: 140.5
  Hydrophobic surface: 186.725  Hydrophilic surface: 160.723
 
 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


MMs00202875
ASINEX-ZINC00873706