MMsINC Database Search


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MMsINC code: MMs00778348

Type: Neutral
Formula: C₁₈H₂₁ClO₄

SMILES:

Clc1ccc(OCCOCCOc2ccc(cc2OC)C)cc1

InChI:

InChI=1/C18H21ClO4/c1-14-3-8-17(18(13-14)20-2)23-12-10-21-9-11-22-16-6-4-15(19)5-7-16/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1501 kcal/mol

Physical Properties
Molecular Weight: 336.815 g/mol	logS: -4.68121	SlogP: 4.13142	Reactive groups: 0

Topological Properties
Globularity: 0.129537	Sterimol/B1: 2.9593	Sterimol/B2: 4.1757	Sterimol/B3: 6.50583
Sterimol/B4: 6.57377	Sterimol/L: 18.0245

Surface and Volume Properties
Accessible surface: 651.613	Positive charged surface: 425.205	Negative charged surface: 226.409	Volume: 323.125
Hydrophobic surface: 630.473	Hydrophilic surface: 21.14

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.