MMsINC Database Search


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MMsINC code: MMs02896340

Type: Neutral
Formula: C₁₆H₉ClFNO₂

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2F)c(c1)C(O)=O

InChI:

InChI=1/C16H9ClFNO2/c17-10-4-1-3-9(7-10)14-8-12(16(20)21)11-5-2-6-13(18)15(11)19-14/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3942 kcal/mol

Physical Properties
Molecular Weight: 301.704 g/mol	logS: -5.36727	SlogP: 4.3925	Reactive groups: 0

Topological Properties
Globularity: 0.000104869	Sterimol/B1: 2.10231	Sterimol/B2: 2.11186	Sterimol/B3: 3.4007
Sterimol/B4: 7.55662	Sterimol/L: 14.2082

Surface and Volume Properties
Accessible surface: 490.302	Positive charged surface: 205.626	Negative charged surface: 273.605	Volume: 258
Hydrophobic surface: 381.305	Hydrophilic surface: 108.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02896341
PUBCHEM-ZINC02536647