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ASINEX-ZINC04124566

 MMsINC code: MMs00305721
Type: Neutral
Formula: C10H10O3
SMILES:   O1c2c(CC1C)cc(cc2)C(O)=O
InChI:   InChI=1/C10H10O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-3,5-6H,4H2,1H3,(H,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -1.91574  SlogP: 1.70817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815609  Sterimol/B1: 2.13938  Sterimol/B2: 3.78935  Sterimol/B3: 4.1165
  Sterimol/B4: 4.14143  Sterimol/L: 11.8197 
 
 Surface and Volume Properties
  Accessible surface: 370.069  Positive charged surface: 228.306  Negative charged surface: 141.763  Volume: 169.25
  Hydrophobic surface: 233.303  Hydrophilic surface: 136.766
 
 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


MMs00305722
ASINEX-ZINC04124566