MMsINC Database Search


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MMsINC code: MMs00603100

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)C)c(OC)cc1NC(=O)c1ccccc1

InChI:

InChI=1/C16H15ClN2O3/c1-10(20)18-14-8-12(17)13(9-15(14)22-2)19-16(21)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4232 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.34899	SlogP: 3.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0269804	Sterimol/B1: 2.34975	Sterimol/B2: 3.56625	Sterimol/B3: 4.56394
Sterimol/B4: 6.36664	Sterimol/L: 17.3054

Surface and Volume Properties
Accessible surface: 549.144	Positive charged surface: 317.921	Negative charged surface: 231.223	Volume: 286.75
Hydrophobic surface: 463.539	Hydrophilic surface: 85.605

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