MMsINC Database Search


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MMsINC code: MMs00745826

Type: Neutral
Formula: C₁₈H₂₁ClO₄

SMILES:

Clc1ccc(cc1OCCCOc1c(OC)cccc1OC)C

InChI:

InChI=1/C18H21ClO4/c1-13-8-9-14(19)17(12-13)22-10-5-11-23-18-15(20-2)6-4-7-16(18)21-3/h4,6-9,12H,5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.061 kcal/mol

Physical Properties
Molecular Weight: 336.815 g/mol	logS: -4.79072	SlogP: 4.51352	Reactive groups: 0

Topological Properties
Globularity: 0.0925763	Sterimol/B1: 1.969	Sterimol/B2: 5.91939	Sterimol/B3: 5.94004
Sterimol/B4: 8.0256	Sterimol/L: 16.9978

Surface and Volume Properties
Accessible surface: 630.642	Positive charged surface: 425.98	Negative charged surface: 204.661	Volume: 323.125
Hydrophobic surface: 614.442	Hydrophilic surface: 16.2

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.