MMsINC Database Search


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MMsINC code: MMs00745154

Type: Neutral
Formula: C₂₀H₂₃ClO₃

SMILES:

Clc1ccc(OCCCCOc2ccc(cc2OC)\C=C\C)cc1

InChI:

InChI=1/C20H23ClO3/c1-3-6-16-7-12-19(20(15-16)22-2)24-14-5-4-13-23-18-10-8-17(21)9-11-18/h3,6-12,15H,4-5,13-14H2,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.317 kcal/mol

Physical Properties
Molecular Weight: 346.854 g/mol	logS: -5.89528	SlogP: 5.6197	Reactive groups: 0

Topological Properties
Globularity: 0.00659226	Sterimol/B1: 2.37596	Sterimol/B2: 2.376	Sterimol/B3: 2.57193
Sterimol/B4: 8.56986	Sterimol/L: 22.6325

Surface and Volume Properties
Accessible surface: 677.471	Positive charged surface: 420.355	Negative charged surface: 257.116	Volume: 347.25
Hydrophobic surface: 641.424	Hydrophilic surface: 36.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.