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NCID-ZINC01709112

 MMsINC code: MMs02336770
Type: Neutral
Formula: C12H12O4
SMILES:   OC(=O)C1c2c(CC1CC(O)=O)cccc2
InChI:   InChI=1/C12H12O4/c13-10(14)6-8-5-7-3-1-2-4-9(7)11(8)12(15)16/h1-4,8,11H,5-6H2,(H,13,14)(H,15,16)/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -1.74172  SlogP: 1.50177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192332  Sterimol/B1: 2.35521  Sterimol/B2: 3.26466  Sterimol/B3: 3.51075
  Sterimol/B4: 7.21491  Sterimol/L: 11.8541 
 
 Surface and Volume Properties
  Accessible surface: 412.227  Positive charged surface: 244.883  Negative charged surface: 167.344  Volume: 201.125
  Hydrophobic surface: 236.865  Hydrophilic surface: 175.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02336771
NCID-ZINC01709112