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PUBCHEM-ZINC03604406

 MMsINC code: MMs03019971
Type: Neutral
Formula: C12H16O4
SMILES:   Oc1cccc(C(O)=O)c1C(O)CCCC
InChI:   InChI=1/C12H16O4/c1-2-3-6-9(13)11-8(12(15)16)5-4-7-10(11)14/h4-5,7,9,13-14H,2-3,6H2,1H3,(H,15,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.32277  SlogP: 2.4095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848718  Sterimol/B1: 2.83455  Sterimol/B2: 3.92561  Sterimol/B3: 4.60152
  Sterimol/B4: 5.24746  Sterimol/L: 13.4937 
 
 Surface and Volume Properties
  Accessible surface: 433.295  Positive charged surface: 284.12  Negative charged surface: 149.175  Volume: 217.125
  Hydrophobic surface: 271.326  Hydrophilic surface: 161.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03019972
PUBCHEM-ZINC03604406