MMsINC Database Search


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MMsINC code: MMs02906291

Type: Neutral
Formula: C₂₁H₂₃ClO₄

SMILES:

Clc1ccccc1OC(=O)\C=C\c1cc(OCC)c(OCCCC)cc1

InChI:

InChI=1/C21H23ClO4/c1-3-5-14-25-19-12-10-16(15-20(19)24-4-2)11-13-21(23)26-18-9-7-6-8-17(18)22/h6-13,15H,3-5,14H2,1-2H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.542 kcal/mol

Physical Properties
Molecular Weight: 374.864 g/mol	logS: -6.21122	SlogP: 5.5364	Reactive groups: 0

Topological Properties
Globularity: 0.0262266	Sterimol/B1: 2.50329	Sterimol/B2: 3.73174	Sterimol/B3: 4.77149
Sterimol/B4: 10.0425	Sterimol/L: 21.2817

Surface and Volume Properties
Accessible surface: 699.763	Positive charged surface: 416.173	Negative charged surface: 283.591	Volume: 364.25
Hydrophobic surface: 614.048	Hydrophilic surface: 85.715

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.