MMsINC Database Search


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MMsINC code: MMs02361655

Type: Ionized
Formula: C₁₆H₁₅O₄-

SMILES:

O(CCCOc1ccccc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H16O4/c17-16(18)13-6-4-9-15(12-13)20-11-5-10-19-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8728 kcal/mol

Physical Properties
Molecular Weight: 271.292 g/mol	logS: -3.7116	SlogP: 1.898	Reactive groups: 0

Topological Properties
Globularity: 0.00621319	Sterimol/B1: 2.38524	Sterimol/B2: 2.38794	Sterimol/B3: 4.0134
Sterimol/B4: 4.79206	Sterimol/L: 19.0447

Surface and Volume Properties
Accessible surface: 540.302	Positive charged surface: 303.409	Negative charged surface: 236.893	Volume: 265.75
Hydrophobic surface: 440.95	Hydrophilic surface: 99.352

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:

MMs02361654
NCID-ZINC01749236