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NCID-ZINC01709110

 MMsINC code: MMs02336766
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3187 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: 0.0866335  Sterimol/B1: 3.02916  Sterimol/B2: 3.15541  Sterimol/B3: 3.47182
  Sterimol/B4: 6.04339  Sterimol/L: 12.5996 
 
 Surface and Volume Properties
  Accessible surface: 407.331  Positive charged surface: 244.343  Negative charged surface: 162.988  Volume: 201.25
  Hydrophobic surface: 241.355  Hydrophilic surface: 165.976
 
 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


MMs02336767
NCID-ZINC01709110