MMsINC Database Search


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MMsINC code: MMs00746049

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CCCOc1c2ncccc2ccc1)c1c(OC)cccc1OC

InChI:

InChI=1/C20H21NO4/c1-22-17-10-4-11-18(23-2)20(17)25-14-6-13-24-16-9-3-7-15-8-5-12-21-19(15)16/h3-5,7-12H,6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.667 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.17105	SlogP: 4.0999	Reactive groups: 0

Topological Properties
Globularity: 0.0716238	Sterimol/B1: 2.35178	Sterimol/B2: 4.57106	Sterimol/B3: 5.22846
Sterimol/B4: 9.5068	Sterimol/L: 18.4631

Surface and Volume Properties
Accessible surface: 638.761	Positive charged surface: 470.845	Negative charged surface: 162.906	Volume: 331.25
Hydrophobic surface: 601.179	Hydrophilic surface: 37.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.