MMsINC Database Search


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MMsINC code: MMs00052065

Type: Ionized
Formula: C₉H₇ClF₂NO₂-

SMILES:

Clc1ccc(cc1)C(F)(F)C(N)C(=O)[O-]

InChI:

InChI=1/C9H8ClF2NO2/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4531 kcal/mol

Physical Properties
Molecular Weight: 234.609 g/mol	logS: -2.74372	SlogP: 0.8205	Reactive groups: 1

Topological Properties
Globularity: 0.117597	Sterimol/B1: 2.53348	Sterimol/B2: 2.57568	Sterimol/B3: 3.88792
Sterimol/B4: 4.78937	Sterimol/L: 12.8408

Surface and Volume Properties
Accessible surface: 381.914	Positive charged surface: 135.456	Negative charged surface: 246.458	Volume: 181.625
Hydrophobic surface: 214.119	Hydrophilic surface: 167.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00052064
APOLLO-ZINC02386533