MMsINC Database Search


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MMsINC code: MMs01630139

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cc(ccc1NC(=O)c1cc(OC)c(OC)cc1OC)C

InChI:

InChI=1/C17H18ClNO4/c1-10-5-6-13(12(18)7-10)19-17(20)11-8-15(22-3)16(23-4)9-14(11)21-2/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)=118.66 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.71422	SlogP: 3.92652	Reactive groups: 0

Topological Properties
Globularity: 0.0172085	Sterimol/B1: 2.49544	Sterimol/B2: 3.29738	Sterimol/B3: 5.31795
Sterimol/B4: 6.84966	Sterimol/L: 17.3386

Surface and Volume Properties
Accessible surface: 582.027	Positive charged surface: 402.261	Negative charged surface: 179.767	Volume: 306.625
Hydrophobic surface: 534.601	Hydrophilic surface: 47.426

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.