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MMsINC code: MMs00613467

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)/C(=N/NC(=O)COc1cc(ccc1)C)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.979 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -5.12934	SlogP: 3.56762	Reactive groups: 0

Topological Properties
Globularity: 0.00467491	Sterimol/B1: 2.51238	Sterimol/B2: 2.51731	Sterimol/B3: 3.05546
Sterimol/B4: 5.80023	Sterimol/L: 20.3519

Surface and Volume Properties
Accessible surface: 594.938	Positive charged surface: 308.064	Negative charged surface: 286.874	Volume: 303.125
Hydrophobic surface: 522.717	Hydrophilic surface: 72.221

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.