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MMsINC code: MMs01290515

Type: Neutral
Formula: C₁₈H₁₄ClN₂O₃-

SMILES:

Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C18H15ClN2O3/c19-14-7-3-1-6-13(14)17(22)21-16(18(23)24)9-11-10-20-15-8-4-2-5-12(11)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0818 kcal/mol

Physical Properties
Molecular Weight: 341.774 g/mol	logS: -4.64086	SlogP: 1.91227	Reactive groups: 0

Topological Properties
Globularity: 0.0657496	Sterimol/B1: 3.95586	Sterimol/B2: 4.28677	Sterimol/B3: 4.53262
Sterimol/B4: 5.30798	Sterimol/L: 16.9819

Surface and Volume Properties
Accessible surface: 563.055	Positive charged surface: 262.768	Negative charged surface: 295.715	Volume: 308.625
Hydrophobic surface: 426.917	Hydrophilic surface: 136.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs01290516
ENAMINE-ZINC03109868