MMsINC Database Search


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MMsINC code: MMs03169790

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1cccc(C)c1NC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H13ClN2O3/c1-9-5-4-7-11(16)13(9)18-15(21)17-12-8-3-2-6-10(12)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2043 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -4.11621	SlogP: 3.99062	Reactive groups: 0

Topological Properties
Globularity: 0.0828935	Sterimol/B1: 2.29423	Sterimol/B2: 2.66697	Sterimol/B3: 5.45726
Sterimol/B4: 6.26692	Sterimol/L: 14.4347

Surface and Volume Properties
Accessible surface: 509.185	Positive charged surface: 275.789	Negative charged surface: 233.396	Volume: 267.25
Hydrophobic surface: 388.994	Hydrophilic surface: 120.191

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03169791
PUBCHEM-ZINC04776624