MMsINC Database Search


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MMsINC code: MMs00616177

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1cc(NC(=O)c2ccccc2OC(=O)C)c(cc1)C

InChI:

InChI=1/C16H14ClNO3/c1-10-7-8-12(17)9-14(10)18-16(20)13-5-3-4-6-15(13)21-11(2)19/h3-9H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9181 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.60315	SlogP: 3.82602	Reactive groups: 0

Topological Properties
Globularity: 0.066568	Sterimol/B1: 2.52924	Sterimol/B2: 3.45371	Sterimol/B3: 4.76056
Sterimol/B4: 7.39883	Sterimol/L: 13.3368

Surface and Volume Properties
Accessible surface: 533.503	Positive charged surface: 261.703	Negative charged surface: 271.8	Volume: 275.625
Hydrophobic surface: 483.905	Hydrophilic surface: 49.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.