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MAYBRIDGE-ZINC03120714

 MMsINC code: MMs02160600
Type: Neutral
Formula: C8H12O3
SMILES:   OC1C2CCC(C1)C2C(O)=O
InChI:   InChI=1/C8H12O3/c9-6-3-4-1-2-5(6)7(4)8(10)11/h4-7,9H,1-3H2,(H,10,11)/t4-,5+,6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.181 g/mol  logS: -0.50942  SlogP: 0.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438385  Sterimol/B1: 3.13617  Sterimol/B2: 3.15729  Sterimol/B3: 4.08088
  Sterimol/B4: 4.26986  Sterimol/L: 9.01489 
 
 Surface and Volume Properties
  Accessible surface: 319.183  Positive charged surface: 233.525  Negative charged surface: 85.6582  Volume: 146.5
  Hydrophobic surface: 197.171  Hydrophilic surface: 122.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02160601
MAYBRIDGE-ZINC03120714