MMsINC Database Search


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MMsINC code: MMs01547242

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)COc1ccccc1C(=O)N

InChI:

InChI=1/C16H15ClN2O3/c17-12-7-5-11(6-8-12)9-19-15(20)10-22-14-4-2-1-3-13(14)16(18)21/h1-8H,9-10H2,(H2,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.613 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.36214	SlogP: 2.4005	Reactive groups: 0

Topological Properties
Globularity: 0.0363427	Sterimol/B1: 3.14807	Sterimol/B2: 3.61659	Sterimol/B3: 3.62063
Sterimol/B4: 6.49074	Sterimol/L: 18.0651

Surface and Volume Properties
Accessible surface: 570.836	Positive charged surface: 308.915	Negative charged surface: 261.921	Volume: 288.125
Hydrophobic surface: 420.938	Hydrophilic surface: 149.898

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.