MMsINC Database Search


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MMsINC code: MMs00346132

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCCOC12c1c(N(Cc3ccccc3OC)C2=O)c(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.215 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.27398	SlogP: 3.71802	Reactive groups: 0

Topological Properties
Globularity: 0.165843	Sterimol/B1: 3.3912	Sterimol/B2: 3.78117	Sterimol/B3: 4.14119
Sterimol/B4: 8.13038	Sterimol/L: 13.4184

Surface and Volume Properties
Accessible surface: 532.54	Positive charged surface: 365.556	Negative charged surface: 166.984	Volume: 321.5
Hydrophobic surface: 493.93	Hydrophilic surface: 38.61

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.