MMsINC Database Search


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MMsINC code: MMs00640246

Type: Neutral
Formula: C₁₇H₁₈ClNO₅

SMILES:

Clc1cc(NC(=O)c2cccc(OC)c2OC)c(OC)cc1OC

InChI:

InChI=1/C17H18ClNO5/c1-21-13-7-5-6-10(16(13)24-4)17(20)19-12-8-11(18)14(22-2)9-15(12)23-3/h5-9H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.786 kcal/mol

Physical Properties
Molecular Weight: 351.786 g/mol	logS: -4.29068	SlogP: 3.6267	Reactive groups: 0

Topological Properties
Globularity: 0.0197274	Sterimol/B1: 2.12389	Sterimol/B2: 3.35725	Sterimol/B3: 5.27016
Sterimol/B4: 5.88576	Sterimol/L: 17.9817

Surface and Volume Properties
Accessible surface: 594.414	Positive charged surface: 426.689	Negative charged surface: 167.725	Volume: 317.625
Hydrophobic surface: 546.396	Hydrophilic surface: 48.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.