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ASINEX-ZINC00038605

 MMsINC code: MMs00062200
Type: Neutral
Formula: C8H10O3
SMILES:   o1c(ccc1C)CCC(O)=O
InChI:   InChI=1/C8H10O3/c1-6-2-3-7(11-6)4-5-8(9)10/h2-3H,4-5H2,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.88396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -1.36263  SlogP: 1.60519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689304  Sterimol/B1: 2.53159  Sterimol/B2: 2.67022  Sterimol/B3: 3.11889
  Sterimol/B4: 4.88513  Sterimol/L: 12.3399 
 
 Surface and Volume Properties
  Accessible surface: 360.631  Positive charged surface: 219.364  Negative charged surface: 141.266  Volume: 148.625
  Hydrophobic surface: 252.081  Hydrophilic surface: 108.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00062201
ASINEX-ZINC00038605