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NCID-ZINC01697898

 MMsINC code: MMs02328336
Type: Neutral
Formula: C9H10O3
SMILES:   Oc1cc(cc(C(O)=O)c1C)C
InChI:   InChI=1/C9H10O3/c1-5-3-7(9(11)12)6(2)8(10)4-5/h3-4,10H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.62672  SlogP: 1.70724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358094  Sterimol/B1: 2.40909  Sterimol/B2: 2.50553  Sterimol/B3: 4.51058
  Sterimol/B4: 5.19119  Sterimol/L: 9.80833 
 
 Surface and Volume Properties
  Accessible surface: 347.799  Positive charged surface: 217.64  Negative charged surface: 130.159  Volume: 158.75
  Hydrophobic surface: 219.021  Hydrophilic surface: 128.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02328337
NCID-ZINC01697898