MMsINC Database Search


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MMsINC code: MMs02050990

Type: Ionized
Formula: C₁₉H₁₃F₄O₅-

SMILES:

Fc1c(COc2cc3c(oc(C)c3C(=O)[O-])cc2)c(F)c(F)c(OCC)c1F

InChI:

InChI=1/C19H14F4O5/c1-3-26-18-16(22)14(20)11(15(21)17(18)23)7-27-9-4-5-12-10(6-9)13(19(24)25)8(2)28-12/h4-6H,3,7H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5479 kcal/mol

Physical Properties
Molecular Weight: 397.3 g/mol	logS: -6.74924	SlogP: 3.90522	Reactive groups: 0

Topological Properties
Globularity: 0.0347113	Sterimol/B1: 3.72141	Sterimol/B2: 3.82736	Sterimol/B3: 4.17849
Sterimol/B4: 5.80439	Sterimol/L: 19.7921

Surface and Volume Properties
Accessible surface: 619.563	Positive charged surface: 320.131	Negative charged surface: 293.174	Volume: 320.125
Hydrophobic surface: 491.468	Hydrophilic surface: 128.095

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:

MMs02050989
IFLAB-ZINC04387787