MMsINC Database Search


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MMsINC code: MMs02667403

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1cc(NC(OC2CCCc3c2cccc3)=O)ccc1

InChI:

InChI=1/C17H16ClNO2/c18-13-7-4-8-14(11-13)19-17(20)21-16-10-3-6-12-5-1-2-9-15(12)16/h1-2,4-5,7-9,11,16H,3,6,10H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4841 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -5.06684	SlogP: 5.06157	Reactive groups: 0

Topological Properties
Globularity: 0.0751483	Sterimol/B1: 2.47089	Sterimol/B2: 4.01463	Sterimol/B3: 4.50366
Sterimol/B4: 7.39638	Sterimol/L: 14.9034

Surface and Volume Properties
Accessible surface: 533.343	Positive charged surface: 289.3	Negative charged surface: 244.044	Volume: 281.5
Hydrophobic surface: 489.029	Hydrophilic surface: 44.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.