MMsINC Database Search


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MMsINC code: MMs00077490

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(CC)C

InChI:

InChI=1/C15H17ClN2O2/c1-4-9(2)17-15(19)13-10(3)20-18-14(13)11-7-5-6-8-12(11)16/h5-9H,4H2,1-3H3,(H,17,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3004 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -4.47641	SlogP: 3.83172	Reactive groups: 0

Topological Properties
Globularity: 0.144843	Sterimol/B1: 3.78066	Sterimol/B2: 4.29047	Sterimol/B3: 4.46736
Sterimol/B4: 6.83791	Sterimol/L: 12.8369

Surface and Volume Properties
Accessible surface: 510.893	Positive charged surface: 266.266	Negative charged surface: 244.628	Volume: 278.625
Hydrophobic surface: 424.361	Hydrophilic surface: 86.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.