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ASINEX-ZINC06667694

 MMsINC code: MMs00441917
Type: Neutral
Formula: C10H10O3
SMILES:   O(CC=C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C10H10O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h2-5,7H,1,6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -1.90089  SlogP: 1.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019702  Sterimol/B1: 2.13702  Sterimol/B2: 3.06769  Sterimol/B3: 3.64397
  Sterimol/B4: 4.83998  Sterimol/L: 13.9421 
 
 Surface and Volume Properties
  Accessible surface: 388.946  Positive charged surface: 217.973  Negative charged surface: 170.973  Volume: 173.75
  Hydrophobic surface: 225.123  Hydrophilic surface: 163.823
 
 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


MMs00441918
ASINEX-ZINC06667694