MMsINC Database Search


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MMsINC code: MMs03070625

Type: Neutral
Formula: C₁₆H₁₀Cl₂FNO₂

SMILES:

Clc1c2c([nH]c(-c3ccccc3F)c2CC(O)=O)cc(Cl)c1

InChI:

InChI=1/C16H10Cl2FNO2/c17-8-5-11(18)15-10(7-14(21)22)16(20-13(15)6-8)9-3-1-2-4-12(9)19/h1-6,20H,7H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8553 kcal/mol

Physical Properties
Molecular Weight: 338.165 g/mol	logS: -5.86439	SlogP: 4.90787	Reactive groups: 0

Topological Properties
Globularity: 0.120944	Sterimol/B1: 2.50536	Sterimol/B2: 3.3693	Sterimol/B3: 4.95136
Sterimol/B4: 6.73625	Sterimol/L: 14.9216

Surface and Volume Properties
Accessible surface: 518.54	Positive charged surface: 214.032	Negative charged surface: 300.288	Volume: 279.375
Hydrophobic surface: 414.755	Hydrophilic surface: 103.785

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03070626
PUBCHEM-ZINC03755020