MMsINC Database Search


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MMsINC code: MMs00495806

Type: Neutral
Formula: C₂₀H₁₁F₂NO₂

SMILES:

Fc1c(cccc1F)-c1nc2c(c3c(cc2)cccc3)c(c1)C(O)=O

InChI:

InChI=1/C20H11F2NO2/c21-15-7-3-6-13(19(15)22)17-10-14(20(24)25)18-12-5-2-1-4-11(12)8-9-16(18)23-17/h1-10H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.121 kcal/mol

Physical Properties
Molecular Weight: 335.309 g/mol	logS: -6.80584	SlogP: 5.0314	Reactive groups: 0

Topological Properties
Globularity: 0.00753651	Sterimol/B1: 2.81714	Sterimol/B2: 2.90002	Sterimol/B3: 4.69017
Sterimol/B4: 5.43883	Sterimol/L: 16.3399

Surface and Volume Properties
Accessible surface: 513.961	Positive charged surface: 233.637	Negative charged surface: 260.63	Volume: 290.125
Hydrophobic surface: 414.32	Hydrophilic surface: 99.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00495807
CHEMBLOCK-ZINC00088541