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MMsINC code: MMs01393298

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1nn(cc1C(O)=O)Cc1ccccc1

InChI:

InChI=1/C17H13ClN2O2/c18-14-8-6-13(7-9-14)16-15(17(21)22)11-20(19-16)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.542 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.5817	SlogP: 4.2164	Reactive groups: 0

Topological Properties
Globularity: 0.117176	Sterimol/B1: 2.71085	Sterimol/B2: 3.48644	Sterimol/B3: 5.05983
Sterimol/B4: 7.5589	Sterimol/L: 14.4992

Surface and Volume Properties
Accessible surface: 548.261	Positive charged surface: 277.215	Negative charged surface: 271.046	Volume: 287.125
Hydrophobic surface: 431.669	Hydrophilic surface: 116.592

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

MMs01393299
ENAMINE-ZINC03356927