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CHEMBRIDGE-ZINC02464511

 MMsINC code: MMs00709637
Type: Neutral
Formula: C13H16O4
SMILES:   OC(=O)c1cc(cc(C(O)=O)c1CCCC)C
InChI:   InChI=1/C13H16O4/c1-3-4-5-9-10(12(14)15)6-8(2)7-11(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -3.81718  SlogP: 2.73399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869732  Sterimol/B1: 2.08901  Sterimol/B2: 4.1242  Sterimol/B3: 5.76061
  Sterimol/B4: 5.77428  Sterimol/L: 13.4818 
 
 Surface and Volume Properties
  Accessible surface: 453.362  Positive charged surface: 299.636  Negative charged surface: 153.725  Volume: 228.5
  Hydrophobic surface: 272.742  Hydrophilic surface: 180.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00709638
CHEMBRIDGE-ZINC02464511