MMsINC Database Search


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MMsINC code: MMs00615158

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(OC(C(=O)N\N=C\c2cc(OC)ccc2)C)ccc1

InChI:

InChI=1/C17H17ClN2O3/c1-12(23-16-8-4-6-14(18)10-16)17(21)20-19-11-13-5-3-7-15(9-13)22-2/h3-12H,1-2H3,(H,20,21)/b19-11+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.732 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.72685	SlogP: 3.2662	Reactive groups: 0

Topological Properties
Globularity: 0.0220232	Sterimol/B1: 2.38544	Sterimol/B2: 3.52429	Sterimol/B3: 5.05618
Sterimol/B4: 5.46056	Sterimol/L: 20.3579

Surface and Volume Properties
Accessible surface: 608.918	Positive charged surface: 349.254	Negative charged surface: 259.664	Volume: 310.75
Hydrophobic surface: 496.222	Hydrophilic surface: 112.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.