MMsINC Database Search


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MMsINC code: MMs02704857

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=N\NC(=O)COc1cccc(C)c1C

InChI:

InChI=1/C17H17ClN2O2/c1-12-4-3-5-16(13(12)2)22-11-17(21)20-19-10-14-6-8-15(18)9-7-14/h3-10H,11H2,1-2H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.998 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.98365	SlogP: 3.48594	Reactive groups: 0

Topological Properties
Globularity: 0.0046114	Sterimol/B1: 2.38153	Sterimol/B2: 2.51261	Sterimol/B3: 3.14669
Sterimol/B4: 5.78843	Sterimol/L: 20.3451

Surface and Volume Properties
Accessible surface: 595.699	Positive charged surface: 323.203	Negative charged surface: 272.496	Volume: 301.875
Hydrophobic surface: 508.848	Hydrophilic surface: 86.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.