MMsINC Database Search


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MMsINC code: MMs00770969

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1CCCOC12c1c(N(CCOc3ccccc3C)C2=O)cccc1

InChI:

InChI=1/C20H21NO4/c1-15-7-2-5-10-18(15)23-14-11-21-17-9-4-3-8-16(17)20(19(21)22)24-12-6-13-25-20/h2-5,7-10H,6,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3458 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.30042	SlogP: 3.32182	Reactive groups: 0

Topological Properties
Globularity: 0.145706	Sterimol/B1: 3.5326	Sterimol/B2: 3.83216	Sterimol/B3: 4.14984
Sterimol/B4: 8.46945	Sterimol/L: 13.6803

Surface and Volume Properties
Accessible surface: 564.392	Positive charged surface: 372.746	Negative charged surface: 191.646	Volume: 326.125
Hydrophobic surface: 537.277	Hydrophilic surface: 27.115

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.