MMsINC Database Search


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MMsINC code: MMs03071895

Type: Ionized
Formula: C₂₀H₁₇FNO₂-

SMILES:

Fc1ccc(cc1)-c1nc2c(cc(cc2)C(CC)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H18FNO2/c1-3-12(2)14-6-9-18-16(10-14)17(20(23)24)11-19(22-18)13-4-7-15(21)8-5-13/h4-12H,3H2,1-2H3,(H,23,24)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7643 kcal/mol

Physical Properties
Molecular Weight: 322.359 g/mol	logS: -6.91301	SlogP: 3.9179	Reactive groups: 0

Topological Properties
Globularity: 0.0438615	Sterimol/B1: 2.39484	Sterimol/B2: 4.01093	Sterimol/B3: 5.01763
Sterimol/B4: 6.01875	Sterimol/L: 17.6544

Surface and Volume Properties
Accessible surface: 569.105	Positive charged surface: 296.5	Negative charged surface: 262.741	Volume: 312
Hydrophobic surface: 432.499	Hydrophilic surface: 136.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03071894
PUBCHEM-ZINC03757331