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MMsINC code: MMs02827588

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccc(cc1NC(=O)C)-c1cc(ccc1)CC(O)=O

InChI:

InChI=1/C16H14ClNO3/c1-10(19)18-15-9-13(5-6-14(15)17)12-4-2-3-11(7-12)8-16(20)21/h2-7,9H,8H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5755 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.78587	SlogP: 3.59247	Reactive groups: 0

Topological Properties
Globularity: 0.0340202	Sterimol/B1: 2.98642	Sterimol/B2: 3.15166	Sterimol/B3: 3.53488
Sterimol/B4: 6.89119	Sterimol/L: 15.968

Surface and Volume Properties
Accessible surface: 526.805	Positive charged surface: 262.278	Negative charged surface: 254.306	Volume: 275.25
Hydrophobic surface: 392.61	Hydrophilic surface: 134.195

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs02827589
PUBCHEM-ZINC01854399