MMsINC Database Search


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MMsINC code: MMs01447596

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc(Cl)c1

InChI:

InChI=1/C18H17Cl2NO6/c1-24-14-8-16(26-3)15(25-2)7-13(14)18(23)27-9-17(22)21-12-5-10(19)4-11(20)6-12/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)=116.261 kcal/mol

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

Topological Properties
Globularity: 0.0142396	Sterimol/B1: 2.5708	Sterimol/B2: 3.2849	Sterimol/B3: 3.42762
Sterimol/B4: 9.17115	Sterimol/L: 19.9066

Surface and Volume Properties
Accessible surface: 680.898	Positive charged surface: 423.887	Negative charged surface: 257.011	Volume: 350.375
Hydrophobic surface: 579.9	Hydrophilic surface: 100.998

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.