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NCID-ZINC01733939

 MMsINC code: MMs02356306
Type: Neutral
Formula: C10H10O3
SMILES:   O1C(C1(C(O)=O)C)c1ccccc1
InChI:   InChI=1/C10H10O3/c1-10(9(11)12)8(13-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -1.97297  SlogP: 1.6967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130014  Sterimol/B1: 2.04518  Sterimol/B2: 2.63179  Sterimol/B3: 4.47265
  Sterimol/B4: 4.47903  Sterimol/L: 12.2357 
 
 Surface and Volume Properties
  Accessible surface: 367.915  Positive charged surface: 205.844  Negative charged surface: 162.071  Volume: 169.875
  Hydrophobic surface: 257.002  Hydrophilic surface: 110.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02356307
NCID-ZINC01733939