MMsINC Database Search


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MMsINC code: MMs00668634

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₆

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C18H17Cl2NO6/c1-24-15-7-11(18(23)26-3)13(8-16(15)25-2)21-17(22)9-27-14-5-4-10(19)6-12(14)20/h4-8H,9H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.945 kcal/mol

Physical Properties
Molecular Weight: 414.241 g/mol	logS: -5.38276	SlogP: 3.8147	Reactive groups: 0

Topological Properties
Globularity: 0.023432	Sterimol/B1: 3.22839	Sterimol/B2: 3.46031	Sterimol/B3: 5.95691
Sterimol/B4: 7.21222	Sterimol/L: 19.7133

Surface and Volume Properties
Accessible surface: 674.168	Positive charged surface: 422.458	Negative charged surface: 251.71	Volume: 350.125
Hydrophobic surface: 589.544	Hydrophilic surface: 84.624

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.