MMsINC Database Search


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MMsINC code: MMs01474916

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(C(OCC(=O)Nc2ccccc2OCC)=O)c(OC)cc1

InChI:

InChI=1/C18H18ClNO5/c1-3-24-16-7-5-4-6-14(16)20-17(21)11-25-18(22)13-10-12(19)8-9-15(13)23-2/h4-10H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.133 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.9253	SlogP: 3.5428	Reactive groups: 0

Topological Properties
Globularity: 0.0166374	Sterimol/B1: 1.98412	Sterimol/B2: 2.65913	Sterimol/B3: 3.52742
Sterimol/B4: 8.88468	Sterimol/L: 17.3018

Surface and Volume Properties
Accessible surface: 650.329	Positive charged surface: 404.612	Negative charged surface: 245.717	Volume: 328
Hydrophobic surface: 540.974	Hydrophilic surface: 109.355

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.