MMsINC Database Search


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MMsINC code: MMs00747226

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1ccc(cc1OCCCOc1ccc(OCC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.803 kcal/mol

Physical Properties
Molecular Weight: 320.816 g/mol	logS: -5.06755	SlogP: 4.89502	Reactive groups: 0

Topological Properties
Globularity: 0.00839409	Sterimol/B1: 2.37997	Sterimol/B2: 2.5084	Sterimol/B3: 3.11711
Sterimol/B4: 6.89199	Sterimol/L: 19.4792

Surface and Volume Properties
Accessible surface: 630.491	Positive charged surface: 384.087	Negative charged surface: 246.404	Volume: 316.75
Hydrophobic surface: 592.164	Hydrophilic surface: 38.327

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.