MMsINC Database Search


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MMsINC code: MMs00745930

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1ccc(OCCCCOc2ccccc2OCC)cc1

InChI:

InChI=1/C18H21ClO3/c1-2-20-17-7-3-4-8-18(17)22-14-6-5-13-21-16-11-9-15(19)10-12-16/h3-4,7-12H,2,5-6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0022 kcal/mol

Physical Properties
Molecular Weight: 320.816 g/mol	logS: -4.7954	SlogP: 4.9767	Reactive groups: 0

Topological Properties
Globularity: 0.00900513	Sterimol/B1: 2.00735	Sterimol/B2: 2.37846	Sterimol/B3: 2.37905
Sterimol/B4: 8.88853	Sterimol/L: 19.3729

Surface and Volume Properties
Accessible surface: 631.414	Positive charged surface: 384.253	Negative charged surface: 247.16	Volume: 317.625
Hydrophobic surface: 590.321	Hydrophilic surface: 41.093

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.