MMsINC Database Search


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MMsINC code: MMs00715667

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccccc1OC(C(=O)Nc1ccccc1C(=O)N)C

InChI:

InChI=1/C16H15ClN2O3/c1-10(22-14-9-5-3-7-12(14)17)16(21)19-13-8-4-2-6-11(13)15(18)20/h2-10H,1H3,(H2,18,20)(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5916 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.74531	SlogP: 2.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0720597	Sterimol/B1: 1.969	Sterimol/B2: 4.59676	Sterimol/B3: 5.35663
Sterimol/B4: 5.54621	Sterimol/L: 15.7674

Surface and Volume Properties
Accessible surface: 545.235	Positive charged surface: 281.884	Negative charged surface: 263.351	Volume: 287.375
Hydrophobic surface: 403.194	Hydrophilic surface: 142.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.