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MMsINC code: MMs01526944

Type: Ionized
Formula: C₂₀H₁₂ClFNO₂-

SMILES:

Clc1cccc(F)c1\C=C/1\CCc2c\1nc1c(cccc1)c2C(=O)[O-]

InChI:

InChI=1/C20H13ClFNO2/c21-15-5-3-6-16(22)14(15)10-11-8-9-13-18(20(24)25)12-4-1-2-7-17(12)23-19(11)13/h1-7,10H,8-9H2,(H,24,25)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3997 kcal/mol

Physical Properties
Molecular Weight: 352.772 g/mol	logS: -5.70812	SlogP: 3.87757	Reactive groups: 0

Topological Properties
Globularity: 0.0528377	Sterimol/B1: 3.55757	Sterimol/B2: 3.61131	Sterimol/B3: 4.49425
Sterimol/B4: 6.54243	Sterimol/L: 16.4975

Surface and Volume Properties
Accessible surface: 560.22	Positive charged surface: 248.778	Negative charged surface: 305.972	Volume: 310.125
Hydrophobic surface: 465.338	Hydrophilic surface: 94.882

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:

MMs01526943
ENAMINE-ZINC03885047