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ENAMINE-ZINC00159043

 MMsINC code: MMs01225867
Type: Neutral
Formula: C10H10O3
SMILES:   O1CC(Cc2c1cccc2)C(O)=O
InChI:   InChI=1/C10H10O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-4,8H,5-6H2,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -1.37145  SlogP: 1.32227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428591  Sterimol/B1: 2.91642  Sterimol/B2: 2.94389  Sterimol/B3: 3.03867
  Sterimol/B4: 4.787  Sterimol/L: 12.1198 
 
 Surface and Volume Properties
  Accessible surface: 362.351  Positive charged surface: 224.997  Negative charged surface: 137.354  Volume: 166.5
  Hydrophobic surface: 260.588  Hydrophilic surface: 101.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01225868
ENAMINE-ZINC00159043