MMsINC Database Search


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MMsINC code: MMs02700563

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccccc1N1Cc2cc(NC(=O)C)ccc2OC1

InChI:

InChI=1/C16H15ClN2O2/c1-11(20)18-13-6-7-16-12(8-13)9-19(10-21-16)15-5-3-2-4-14(15)17/h2-8H,9-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.484 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -3.92865	SlogP: 3.9213	Reactive groups: 0

Topological Properties
Globularity: 0.0604016	Sterimol/B1: 2.45381	Sterimol/B2: 3.85429	Sterimol/B3: 4.74889
Sterimol/B4: 6.05755	Sterimol/L: 16.8433

Surface and Volume Properties
Accessible surface: 521.97	Positive charged surface: 292.023	Negative charged surface: 229.947	Volume: 278.375
Hydrophobic surface: 448.336	Hydrophilic surface: 73.634

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.