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ACROSORGANICS-ZINC00388566

 MMsINC code: MMs00007066
Type: Neutral
Formula: C9H10O4
SMILES:   O(C)c1c(cccc1OC)C(O)=O
InChI:   InChI=1/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.175 g/mol  logS: -1.45504  SlogP: 1.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04562  Sterimol/B1: 2.2463  Sterimol/B2: 2.72067  Sterimol/B3: 4.69325
  Sterimol/B4: 5.13583  Sterimol/L: 11.5096 
 
 Surface and Volume Properties
  Accessible surface: 367.785  Positive charged surface: 270.045  Negative charged surface: 97.7407  Volume: 168.125
  Hydrophobic surface: 272.01  Hydrophilic surface: 95.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00007067
ACROSORGANICS-ZINC00388566