MMsINC Database Search


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MMsINC code: MMs00778270

Type: Neutral
Formula: C₁₉H₂₃ClO₃

SMILES:

Clc1ccc(OCCCOc2ccc(cc2OC)C)c(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1888 kcal/mol

Physical Properties
Molecular Weight: 334.843 g/mol	logS: -5.06128	SlogP: 5.12176	Reactive groups: 0

Topological Properties
Globularity: 0.00913685	Sterimol/B1: 2.50861	Sterimol/B2: 2.51194	Sterimol/B3: 3.05823
Sterimol/B4: 7.28624	Sterimol/L: 19.2359

Surface and Volume Properties
Accessible surface: 637.356	Positive charged surface: 409.964	Negative charged surface: 227.392	Volume: 331
Hydrophobic surface: 622.651	Hydrophilic surface: 14.705

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.