MMsINC Database Search


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MMsINC code: MMs00740060

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1ccc(OCCCCOc2ccc(OC)cc2)cc1C

InChI:

InChI=1/C18H21ClO3/c1-14-13-17(9-10-18(14)19)22-12-4-3-11-21-16-7-5-15(20-2)6-8-16/h5-10,13H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1215 kcal/mol

Physical Properties
Molecular Weight: 320.816 g/mol	logS: -4.62866	SlogP: 4.89502	Reactive groups: 0

Topological Properties
Globularity: 0.00730777	Sterimol/B1: 2.37693	Sterimol/B2: 2.38202	Sterimol/B3: 2.51189
Sterimol/B4: 6.18951	Sterimol/L: 21.5505

Surface and Volume Properties
Accessible surface: 620.327	Positive charged surface: 393.604	Negative charged surface: 226.723	Volume: 315.875
Hydrophobic surface: 597.099	Hydrophilic surface: 23.228

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.