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NCID-ZINC01563290

 MMsINC code: MMs02225085
Type: Neutral
Formula: C11H12O4
SMILES:   Oc1cc(O)ccc1C(=O)C(=O)CCC
InChI:   InChI=1/C11H12O4/c1-2-3-9(13)11(15)8-5-4-7(12)6-10(8)14/h4-6,12,14H,2-3H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -2.02159  SlogP: 1.6497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189044  Sterimol/B1: 2.42143  Sterimol/B2: 2.5461  Sterimol/B3: 3.93971
  Sterimol/B4: 4.47163  Sterimol/L: 14.1703 
 
 Surface and Volume Properties
  Accessible surface: 414.052  Positive charged surface: 266.053  Negative charged surface: 147.999  Volume: 194.375
  Hydrophobic surface: 244.091  Hydrophilic surface: 169.961
 
 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: no related molecules available.