MMsINC Database Search


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MMsINC code: MMs00745700

Type: Neutral
Formula: C₁₉H₂₄O₄

SMILES:

O(CCCOc1cc(OCC)ccc1)c1ccc(cc1OC)C

InChI:

InChI=1/C19H24O4/c1-4-21-16-7-5-8-17(14-16)22-11-6-12-23-18-10-9-15(2)13-19(18)20-3/h5,7-10,13-14H,4,6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7615 kcal/mol

Physical Properties
Molecular Weight: 316.397 g/mol	logS: -4.38364	SlogP: 4.25022	Reactive groups: 0

Topological Properties
Globularity: 0.00713919	Sterimol/B1: 2.37643	Sterimol/B2: 2.51491	Sterimol/B3: 4.5146
Sterimol/B4: 5.58515	Sterimol/L: 21.642

Surface and Volume Properties
Accessible surface: 646.907	Positive charged surface: 461.638	Negative charged surface: 185.269	Volume: 325.375
Hydrophobic surface: 597.033	Hydrophilic surface: 49.874

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.