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MMsINC code: MMs00774254

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1cc(NC(=O)Cc2ccc(OC)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14ClNO4/c1-22-12-5-2-10(3-6-12)8-15(19)18-14-9-11(17)4-7-13(14)16(20)21/h2-7,9H,8H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9061 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.43086	SlogP: 1.89327	Reactive groups: 0

Topological Properties
Globularity: 0.0475316	Sterimol/B1: 3.00446	Sterimol/B2: 4.44225	Sterimol/B3: 5.11602
Sterimol/B4: 5.3603	Sterimol/L: 17.1553

Surface and Volume Properties
Accessible surface: 547.815	Positive charged surface: 282.922	Negative charged surface: 264.893	Volume: 284.25
Hydrophobic surface: 430.322	Hydrophilic surface: 117.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00774253
CHEMBRIDGE-ZINC04649184