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MMsINC code: MMs01117821

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1NC(CC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H13Cl2NO3/c17-11-6-7-13(12(18)8-11)19-14(16(21)22)9-15(20)10-4-2-1-3-5-10/h1-8,14,19H,9H2,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7878 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -4.62693	SlogP: 4.1315	Reactive groups: 0

Topological Properties
Globularity: 0.0736329	Sterimol/B1: 3.40184	Sterimol/B2: 3.52223	Sterimol/B3: 4.73819
Sterimol/B4: 6.77329	Sterimol/L: 16.6751

Surface and Volume Properties
Accessible surface: 556.198	Positive charged surface: 232.728	Negative charged surface: 323.47	Volume: 291.125
Hydrophobic surface: 444.141	Hydrophilic surface: 112.057

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

MMs01117822
CHEMSTAR-ZINC04554166