MMsINC Database Search


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MMsINC code: MMs01046762

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1cc2N(CCOc2cc1)C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H17ClN2O4/c1-22-15-6-4-12(10-16(15)23-2)19-17(21)20-7-8-24-14-5-3-11(18)9-13(14)20/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.827 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.18033	SlogP: 3.7881	Reactive groups: 0

Topological Properties
Globularity: 0.0333665	Sterimol/B1: 3.07268	Sterimol/B2: 3.45129	Sterimol/B3: 3.68098
Sterimol/B4: 7.41911	Sterimol/L: 16.0837

Surface and Volume Properties
Accessible surface: 576.981	Positive charged surface: 392.669	Negative charged surface: 184.312	Volume: 308.625
Hydrophobic surface: 526.294	Hydrophilic surface: 50.687

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