MMsINC Database Search


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MMsINC code: MMs00259872

Type: Neutral
Formula: C₁₈H₂₀ClNO₆

SMILES:

Clc1cc(OC)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC

InChI:

InChI=1/C18H20ClNO6/c1-22-13-9-12(14(23-2)8-11(13)19)20-18(21)10-6-15(24-3)17(26-5)16(7-10)25-4/h6-9H,1-5H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.496 kcal/mol

Physical Properties
Molecular Weight: 381.812 g/mol	logS: -4.34106	SlogP: 3.6353	Reactive groups: 0

Topological Properties
Globularity: 0.0496315	Sterimol/B1: 2.43656	Sterimol/B2: 2.74765	Sterimol/B3: 4.25937
Sterimol/B4: 9.37765	Sterimol/L: 17.4553

Surface and Volume Properties
Accessible surface: 642.615	Positive charged surface: 495.311	Negative charged surface: 147.304	Volume: 344.25
Hydrophobic surface: 583.017	Hydrophilic surface: 59.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.