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MMsINC code: MMs03943446

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccccc1NC(=O)CC(C(O)=O)c1ccccc1

InChI:

InChI=1/C16H14ClNO3/c17-13-8-4-5-9-14(13)18-15(19)10-12(16(20)21)11-6-2-1-3-7-11/h1-9,12H,10H2,(H,18,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.073 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -3.90295	SlogP: 3.537	Reactive groups: 0

Topological Properties
Globularity: 0.0738134	Sterimol/B1: 2.68833	Sterimol/B2: 4.29168	Sterimol/B3: 4.6865
Sterimol/B4: 5.06899	Sterimol/L: 16.3916

Surface and Volume Properties
Accessible surface: 525.654	Positive charged surface: 275.38	Negative charged surface: 250.274	Volume: 273.25
Hydrophobic surface: 428.3	Hydrophilic surface: 97.354

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

MMs03943447
SPECS-ZINC04671131