MMsINC Database Search


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MMsINC code: MMs00573964

Type: Ionized
Formula: C₂₀H₁₁FNO₂-

SMILES:

Fc1cc2c(nc(cc2C(=O)[O-])-c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C20H12FNO2/c21-15-7-8-18-16(10-15)17(20(23)24)11-19(22-18)14-6-5-12-3-1-2-4-13(12)9-14/h1-11H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5146 kcal/mol

Physical Properties
Molecular Weight: 316.311 g/mol	logS: -6.77131	SlogP: 3.5576	Reactive groups: 0

Topological Properties
Globularity: 0.0179052	Sterimol/B1: 2.76669	Sterimol/B2: 3.13982	Sterimol/B3: 4.41389
Sterimol/B4: 6.0571	Sterimol/L: 16.5104

Surface and Volume Properties
Accessible surface: 533.318	Positive charged surface: 229.838	Negative charged surface: 282.625	Volume: 288.25
Hydrophobic surface: 433.591	Hydrophilic surface: 99.727

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00573963
CHEMBLOCK-ZINC04722808