MMsINC Database Search


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MMsINC code: MMs00346129

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCCOC12c1cc(ccc1N(Cc1ccccc1OC)C2=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9578 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.58743	SlogP: 3.71802	Reactive groups: 0

Topological Properties
Globularity: 0.137922	Sterimol/B1: 2.92263	Sterimol/B2: 3.52141	Sterimol/B3: 4.73018
Sterimol/B4: 8.75115	Sterimol/L: 13.6563

Surface and Volume Properties
Accessible surface: 561.419	Positive charged surface: 396.534	Negative charged surface: 164.886	Volume: 324.25
Hydrophobic surface: 525.105	Hydrophilic surface: 36.314

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.