MMsINC Database Search


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MMsINC code: MMs01404731

Type: Neutral
Formula: C₁₆H₁₄ClNO₃

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C16H14ClNO3/c1-11(21-16(20)12-5-3-2-4-6-12)15(19)18-14-9-7-13(17)8-10-14/h2-11H,1H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0591 kcal/mol

Physical Properties
Molecular Weight: 303.745 g/mol	logS: -4.82454	SlogP: 3.524	Reactive groups: 0

Topological Properties
Globularity: 0.033051	Sterimol/B1: 2.11346	Sterimol/B2: 2.46338	Sterimol/B3: 3.83403
Sterimol/B4: 6.87637	Sterimol/L: 17.6834

Surface and Volume Properties
Accessible surface: 550.94	Positive charged surface: 265.037	Negative charged surface: 285.903	Volume: 280.25
Hydrophobic surface: 462.187	Hydrophilic surface: 88.753

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