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NCID-ZINC01698353

 MMsINC code: MMs02328684
Type: Ionized
Formula: C12H13O4-
SMILES:   O1c2cc(CCC)c(cc2OC1)CC(=O)[O-]
InChI:   InChI=1/C12H14O4/c1-2-3-8-4-10-11(16-7-15-10)5-9(8)6-12(13)14/h4-5H,2-3,6-7H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.232 g/mol  logS: -3.13566  SlogP: 0.66014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891836  Sterimol/B1: 2.40963  Sterimol/B2: 2.66458  Sterimol/B3: 3.60348
  Sterimol/B4: 7.18097  Sterimol/L: 12.268 
 
 Surface and Volume Properties
  Accessible surface: 422.567  Positive charged surface: 260.822  Negative charged surface: 161.745  Volume: 207.5
  Hydrophobic surface: 266.233  Hydrophilic surface: 156.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02328683
NCID-ZINC01698353