MMsINC Database Search


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MMsINC code: MMs00745628

Type: Neutral
Formula: C₁₉H₂₃ClO₄

SMILES:

Clc1cc(cc(C)c1OCCOCCOc1ccc(OC)cc1)C

InChI:

InChI=1/C19H23ClO4/c1-14-12-15(2)19(18(20)13-14)24-11-9-22-8-10-23-17-6-4-16(21-3)5-7-17/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2195 kcal/mol

Physical Properties
Molecular Weight: 350.842 g/mol	logS: -4.84168	SlogP: 4.43984	Reactive groups: 0

Topological Properties
Globularity: 0.0465716	Sterimol/B1: 2.2191	Sterimol/B2: 3.1082	Sterimol/B3: 4.28111
Sterimol/B4: 7.66247	Sterimol/L: 19.1437

Surface and Volume Properties
Accessible surface: 654.015	Positive charged surface: 435.804	Negative charged surface: 218.211	Volume: 340.875
Hydrophobic surface: 634.112	Hydrophilic surface: 19.903

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.