MMsINC Database Search


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MMsINC code: MMs03070063

Type: Ionized
Formula: C₁₈H₁₉O₄-

SMILES:

O(CC)c1cc(CC(=O)[O-])c(OCC)cc1-c1ccccc1

InChI:

InChI=1/C18H20O4/c1-3-21-16-12-15(13-8-6-5-7-9-13)17(22-4-2)10-14(16)11-18(19)20/h5-10,12H,3-4,11H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5561 kcal/mol

Physical Properties
Molecular Weight: 299.346 g/mol	logS: -4.85776	SlogP: 2.44337	Reactive groups: 0

Topological Properties
Globularity: 0.0796968	Sterimol/B1: 2.55405	Sterimol/B2: 2.58943	Sterimol/B3: 4.02384
Sterimol/B4: 8.5411	Sterimol/L: 13.5988

Surface and Volume Properties
Accessible surface: 559.424	Positive charged surface: 352.304	Negative charged surface: 204.817	Volume: 298.5
Hydrophobic surface: 437.119	Hydrophilic surface: 122.305

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

search links for this molecule:

Parent related molecule:

MMs03070062
PUBCHEM-ZINC03750841