MMsINC Database Search


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MMsINC code: MMs00863239

Type: Ionized
Formula: C₂₁H₁₇FNO₃-

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H18FNO3/c1-14(24)15-4-8-18(9-5-15)23-19(11-13-21(25)26)10-12-20(23)16-2-6-17(22)7-3-16/h2-10,12H,11,13H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2894 kcal/mol

Physical Properties
Molecular Weight: 350.369 g/mol	logS: -4.87456	SlogP: 3.16847	Reactive groups: 0

Topological Properties
Globularity: 0.142848	Sterimol/B1: 2.40907	Sterimol/B2: 3.24394	Sterimol/B3: 4.03232
Sterimol/B4: 10.5394	Sterimol/L: 13.8392

Surface and Volume Properties
Accessible surface: 591.974	Positive charged surface: 310.234	Negative charged surface: 281.741	Volume: 331.5
Hydrophobic surface: 448.944	Hydrophilic surface: 143.03

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:

MMs00863238
CHEMDIV-ZINC01144849