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MMsINC code: MMs02809019

Type: Ionized
Formula: C₂₁H₂₀ClO₄-

SMILES:

Clc1ccc(cc1)COc1c(cc(cc1OCC)\C=C\C(=O)[O-])CC=C

InChI:

InChI=1/C21H21ClO4/c1-3-5-17-12-16(8-11-20(23)24)13-19(25-4-2)21(17)26-14-15-6-9-18(22)10-7-15/h3,6-13H,1,4-5,14H2,2H3,(H,23,24)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6188 kcal/mol

Physical Properties
Molecular Weight: 371.84 g/mol	logS: -6.20887	SlogP: 4.07567	Reactive groups: 0

Topological Properties
Globularity: 0.0820603	Sterimol/B1: 2.50136	Sterimol/B2: 3.19252	Sterimol/B3: 4.42299
Sterimol/B4: 10.9748	Sterimol/L: 18.8294

Surface and Volume Properties
Accessible surface: 659.066	Positive charged surface: 338.824	Negative charged surface: 320.241	Volume: 358.625
Hydrophobic surface: 474.316	Hydrophilic surface: 184.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02809018
PUBCHEM-ZINC01461694