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DSC-ZINC02547643

 MMsINC code: MMs01221720
Type: Neutral
Formula: C10H12O3
SMILES:   OC(Cc1ccccc1)(C(O)=O)C
InChI:   InChI=1/C10H12O3/c1-10(13,9(11)12)7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,11,12)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.54042  SlogP: 1.06467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118656  Sterimol/B1: 2.2844  Sterimol/B2: 2.34577  Sterimol/B3: 4.07384
  Sterimol/B4: 5.04361  Sterimol/L: 12.115 
 
 Surface and Volume Properties
  Accessible surface: 369.206  Positive charged surface: 211.97  Negative charged surface: 157.236  Volume: 176.25
  Hydrophobic surface: 236.015  Hydrophilic surface: 133.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01221721
DSC-ZINC02547643