MMsINC Database Search


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MMsINC code: MMs03263862

Type: Ionized
Formula: C₁₁H₁₃O₄-

SMILES:

O(CCCC)c1cc(O)c(cc1)C(=O)[O-]

InChI:

InChI=1/C11H14O4/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7,12H,2-3,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0509 kcal/mol

Physical Properties
Molecular Weight: 209.221 g/mol	logS: -2.34736	SlogP: 0.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0165701	Sterimol/B1: 2.37828	Sterimol/B2: 2.38956	Sterimol/B3: 3.66125
Sterimol/B4: 4.06507	Sterimol/L: 15.2282

Surface and Volume Properties
Accessible surface: 429.251	Positive charged surface: 258.321	Negative charged surface: 170.93	Volume: 200.75
Hydrophobic surface: 288.248	Hydrophilic surface: 141.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03263861
PUBCHEM-ZINC05420503