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MMsINC code: MMs03068427

Type: Ionized
Formula: C₁₈H₁₄Cl₂NO₃-

SMILES:

Clc1cc(ccc1Cl)-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C18H15Cl2NO3/c1-2-24-11-4-6-16-12(8-11)13(9-17(22)23)18(21-16)10-3-5-14(19)15(20)7-10/h3-8,21H,2,9H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1149 kcal/mol

Physical Properties
Molecular Weight: 363.22 g/mol	logS: -6.20745	SlogP: 3.83277	Reactive groups: 0

Topological Properties
Globularity: 0.0339062	Sterimol/B1: 3.16217	Sterimol/B2: 3.36704	Sterimol/B3: 5.06655
Sterimol/B4: 5.07927	Sterimol/L: 18.7028

Surface and Volume Properties
Accessible surface: 592.164	Positive charged surface: 268.445	Negative charged surface: 318.727	Volume: 317.875
Hydrophobic surface: 469.54	Hydrophilic surface: 122.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03068426
PUBCHEM-ZINC03746372