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MMsINC code: MMs03067322

Type: Ionized
Formula: C₁₉H₁₇ClNO₄-

SMILES:

Clc1c2[nH]c(-c3cc(OCC)c(OC)cc3)c(c2ccc1)CC(=O)[O-]

InChI:

InChI=1/C19H18ClNO4/c1-3-25-16-9-11(7-8-15(16)24-2)18-13(10-17(22)23)12-5-4-6-14(20)19(12)21-18/h4-9,21H,3,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6136 kcal/mol

Physical Properties
Molecular Weight: 358.801 g/mol	logS: -5.52354	SlogP: 3.18797	Reactive groups: 0

Topological Properties
Globularity: 0.0726496	Sterimol/B1: 2.49575	Sterimol/B2: 2.94012	Sterimol/B3: 5.16001
Sterimol/B4: 8.77725	Sterimol/L: 15.577

Surface and Volume Properties
Accessible surface: 605.956	Positive charged surface: 346.976	Negative charged surface: 254.449	Volume: 330.25
Hydrophobic surface: 483.549	Hydrophilic surface: 122.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03067321
PUBCHEM-ZINC03742404