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MMsINC code: MMs00794411

Type: Ionized
Formula: C₁₈H₁₇ClNO₆-

SMILES:

Clc1cc(OC(C(=O)Nc2cc(OC)c(OC)cc2C(=O)[O-])C)ccc1

InChI:

InChI=1/C18H18ClNO6/c1-10(26-12-6-4-5-11(19)7-12)17(21)20-14-9-16(25-3)15(24-2)8-13(14)18(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4454 kcal/mol

Physical Properties
Molecular Weight: 378.788 g/mol	logS: -4.8238	SlogP: 2.1267	Reactive groups: 0

Topological Properties
Globularity: 0.120502	Sterimol/B1: 2.4364	Sterimol/B2: 3.46088	Sterimol/B3: 7.04447
Sterimol/B4: 7.82528	Sterimol/L: 17.0355

Surface and Volume Properties
Accessible surface: 630.421	Positive charged surface: 365.229	Negative charged surface: 265.192	Volume: 334.5
Hydrophobic surface: 496.261	Hydrophilic surface: 134.16

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:

MMs00794410
CHEMBRIDGE-ZINC04828498