MMsINC Database Search


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MMsINC code: MMs01255263

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(cc(C)c1NC(=O)COc1ccccc1C#N)C

InChI:

InChI=1/C17H15ClN2O2/c1-11-7-12(2)17(14(18)8-11)20-16(21)10-22-15-6-4-3-5-13(15)9-19/h3-8H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.129 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -5.1513	SlogP: 3.84602	Reactive groups: 0

Topological Properties
Globularity: 0.073285	Sterimol/B1: 4.0529	Sterimol/B2: 4.17087	Sterimol/B3: 4.7529
Sterimol/B4: 5.29183	Sterimol/L: 17.3523

Surface and Volume Properties
Accessible surface: 572.496	Positive charged surface: 296.422	Negative charged surface: 276.074	Volume: 294.875
Hydrophobic surface: 456.345	Hydrophilic surface: 116.151

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.