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NCID-ZINC01715575

 MMsINC code: MMs02341407
Type: Ionized
Formula: C12H13O4-
SMILES:   OC(=O)c1ccc(cc1C(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C12H14O4/c1-12(2,3)9-6-7(10(13)14)4-5-8(9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.232 g/mol  logS: -3.60371  SlogP: 1.0458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163343  Sterimol/B1: 2.21082  Sterimol/B2: 2.84206  Sterimol/B3: 4.11733
  Sterimol/B4: 7.20537  Sterimol/L: 11.4227 
 
 Surface and Volume Properties
  Accessible surface: 406.316  Positive charged surface: 211.581  Negative charged surface: 194.734  Volume: 209.5
  Hydrophobic surface: 199.223  Hydrophilic surface: 207.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02341406
NCID-ZINC01715575