MMsINC Database Search


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MMsINC code: MMs03463400

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(NC(=O)c2ccccc2)cc1C(OC(C)C)=O

InChI:

InChI=1/C17H16ClNO3/c1-11(2)22-17(21)14-10-13(8-9-15(14)18)19-16(20)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8356 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.12531	SlogP: 4.1575	Reactive groups: 0

Topological Properties
Globularity: 0.0464355	Sterimol/B1: 2.08981	Sterimol/B2: 2.50464	Sterimol/B3: 4.10493
Sterimol/B4: 9.15771	Sterimol/L: 15.3389

Surface and Volume Properties
Accessible surface: 574	Positive charged surface: 311.847	Negative charged surface: 262.153	Volume: 295.125
Hydrophobic surface: 472.872	Hydrophilic surface: 101.128

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.