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MMsINC code: MMs00793807

Type: Ionized
Formula: C₁₈H₁₆Cl₂NO₆-

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-])C

InChI:

InChI=1/C18H17Cl2NO6/c1-9(27-14-5-4-10(19)6-12(14)20)17(22)21-13-8-16(26-3)15(25-2)7-11(13)18(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7303 kcal/mol

Physical Properties
Molecular Weight: 413.233 g/mol	logS: -5.55809	SlogP: 2.7801	Reactive groups: 0

Topological Properties
Globularity: 0.0551779	Sterimol/B1: 2.22616	Sterimol/B2: 4.8871	Sterimol/B3: 6.18517
Sterimol/B4: 6.51646	Sterimol/L: 19.4193

Surface and Volume Properties
Accessible surface: 640.213	Positive charged surface: 340.994	Negative charged surface: 299.219	Volume: 351
Hydrophobic surface: 506.896	Hydrophilic surface: 133.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00793806
CHEMBRIDGE-ZINC04825130