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MMsINC code: MMs03068346

Type: Ionized
Formula: C₁₇H₁₂ClFNO₂-

SMILES:

Clc1c2c([nH]c(-c3ccc(F)cc3)c2CC(=O)[O-])c(cc1)C

InChI:

InChI=1/C17H13ClFNO2/c1-9-2-7-13(18)15-12(8-14(21)22)17(20-16(9)15)10-3-5-11(19)6-4-10/h2-7,20H,8H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1729 kcal/mol

Physical Properties
Molecular Weight: 316.739 g/mol	logS: -5.55102	SlogP: 3.22819	Reactive groups: 0

Topological Properties
Globularity: 0.0771048	Sterimol/B1: 2.01431	Sterimol/B2: 3.02114	Sterimol/B3: 3.64247
Sterimol/B4: 9.07468	Sterimol/L: 14.0201

Surface and Volume Properties
Accessible surface: 508.609	Positive charged surface: 224.826	Negative charged surface: 279.744	Volume: 279.375
Hydrophobic surface: 423.686	Hydrophilic surface: 84.923

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

MMs03068345
PUBCHEM-ZINC03746271