MMsINC Database Search


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MMsINC code: MMs00681238

Type: Ionized
Formula: C₁₆H₁₃ClNO₅-

SMILES:

Clc1cc(NC(=O)COc2ccc(OC)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14ClNO5/c1-22-11-3-5-12(6-4-11)23-9-15(19)18-14-8-10(17)2-7-13(14)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)=54.1775 kcal/mol

Physical Properties
Molecular Weight: 334.735 g/mol	logS: -4.44621	SlogP: 1.7296	Reactive groups: 0

Topological Properties
Globularity: 0.00419535	Sterimol/B1: 2.38812	Sterimol/B2: 2.38873	Sterimol/B3: 4.23622
Sterimol/B4: 6.02382	Sterimol/L: 18.6818

Surface and Volume Properties
Accessible surface: 568.283	Positive charged surface: 289.762	Negative charged surface: 278.521	Volume: 293.625
Hydrophobic surface: 437.582	Hydrophilic surface: 130.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00681237
CHEMBRIDGE-ZINC01178430