MMsINC Database Search


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MMsINC code: MMs00778415

Type: Neutral
Formula: C₁₉H₂₃ClO₃

SMILES:

Clc1ccc(cc1OCCCCOc1ccc(OCC)cc1)C

InChI:

InChI=1/C19H23ClO3/c1-3-21-16-7-9-17(10-8-16)22-12-4-5-13-23-19-14-15(2)6-11-18(19)20/h6-11,14H,3-5,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4905 kcal/mol

Physical Properties
Molecular Weight: 334.843 g/mol	logS: -5.26932	SlogP: 5.28512	Reactive groups: 0

Topological Properties
Globularity: 0.00728555	Sterimol/B1: 2.37532	Sterimol/B2: 2.51456	Sterimol/B3: 4.8768
Sterimol/B4: 5.64401	Sterimol/L: 21.4984

Surface and Volume Properties
Accessible surface: 661.808	Positive charged surface: 407.285	Negative charged surface: 254.523	Volume: 333.625
Hydrophobic surface: 623.487	Hydrophilic surface: 38.321

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.