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NCID-ZINC01715739

 MMsINC code: MMs02341518
Type: Neutral
Formula: C12H16O4
SMILES:   O(CC(O)=O)c1ccc(cc1OC)CCC
InChI:   InChI=1/C12H16O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h5-7H,3-4,8H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -2.98584  SlogP: 2.11107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396411  Sterimol/B1: 2.45239  Sterimol/B2: 2.95879  Sterimol/B3: 3.26012
  Sterimol/B4: 6.83178  Sterimol/L: 15.1127 
 
 Surface and Volume Properties
  Accessible surface: 469.459  Positive charged surface: 329.419  Negative charged surface: 140.04  Volume: 221
  Hydrophobic surface: 325.95  Hydrophilic surface: 143.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02341519
NCID-ZINC01715739