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MMsINC code: MMs02809018

Type: Neutral
Formula: C₂₁H₂₁ClO₄

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)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8011 kcal/mol

Physical Properties
Molecular Weight: 372.848 g/mol	logS: -5.94842	SlogP: 5.41037	Reactive groups: 0

Topological Properties
Globularity: 0.048096	Sterimol/B1: 2.27184	Sterimol/B2: 3.24309	Sterimol/B3: 3.95386
Sterimol/B4: 11.0427	Sterimol/L: 19.4846

Surface and Volume Properties
Accessible surface: 660.211	Positive charged surface: 354.638	Negative charged surface: 305.573	Volume: 358.875
Hydrophobic surface: 479.951	Hydrophilic surface: 180.26

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02809019
PUBCHEM-ZINC01461694