MMsINC Database Search


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MMsINC code: MMs00745454

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1cc(C)c(OCCCCOc2cc(OC)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7616 kcal/mol

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

Topological Properties
Globularity: 0.00774784	Sterimol/B1: 1.969	Sterimol/B2: 2.37982	Sterimol/B3: 2.51216
Sterimol/B4: 6.80175	Sterimol/L: 21.705

Surface and Volume Properties
Accessible surface: 620.298	Positive charged surface: 392.031	Negative charged surface: 228.267	Volume: 314.75
Hydrophobic surface: 602.789	Hydrophilic surface: 17.509

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.