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MMsINC code: MMs03619712

Type: Ionized
Formula: C₁₇H₇Cl₂F₃NO₂-

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cc(cc2)C(F)(F)F)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H8Cl2F3NO2/c18-12-3-1-8(5-13(12)19)15-7-11(16(24)25)10-6-9(17(20,21)22)2-4-14(10)23-15/h1-7H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7766 kcal/mol

Physical Properties
Molecular Weight: 385.148 g/mol	logS: -7.12358	SlogP: 4.9024	Reactive groups: 0

Topological Properties
Globularity: 0.0212712	Sterimol/B1: 2.48423	Sterimol/B2: 3.00616	Sterimol/B3: 3.66985
Sterimol/B4: 6.92377	Sterimol/L: 16.497

Surface and Volume Properties
Accessible surface: 549.805	Positive charged surface: 141.804	Negative charged surface: 397.582	Volume: 294.75
Hydrophobic surface: 349.485	Hydrophilic surface: 200.32

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:

MMs03619711
PUBCHEM-ZINC06224693