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MMsINC code: MMs02288729

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C16H14ClNO4/c1-10-8-12(17)4-7-14(10)22-9-15(19)18-13-5-2-11(3-6-13)16(20)21/h2-8H,9H2,1H3,(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)=65.4601 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.5563	SlogP: 2.02942	Reactive groups: 0

Topological Properties
Globularity: 0.00457053	Sterimol/B1: 2.09051	Sterimol/B2: 2.38551	Sterimol/B3: 2.38764
Sterimol/B4: 6.75158	Sterimol/L: 19.3365

Surface and Volume Properties
Accessible surface: 557.471	Positive charged surface: 260.095	Negative charged surface: 297.376	Volume: 287.125
Hydrophobic surface: 418.433	Hydrophilic surface: 139.038

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

search links for this molecule:

Parent related molecule:

MMs02288728
NCID-ZINC01648590