MMsINC Database Search


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MMsINC code: MMs02693128

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O1CCCC1CNC(=O)\C=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H21NO4/c1-19-14-7-5-12(10-15(14)20-2)6-8-16(18)17-11-13-4-3-9-21-13/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,17,18)/b8-6+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8743 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.83261	SlogP: 2.0122	Reactive groups: 0

Topological Properties
Globularity: 0.0159531	Sterimol/B1: 1.969	Sterimol/B2: 2.91961	Sterimol/B3: 3.39874
Sterimol/B4: 7.55435	Sterimol/L: 18.0646

Surface and Volume Properties
Accessible surface: 584.143	Positive charged surface: 441.404	Negative charged surface: 142.739	Volume: 289.875
Hydrophobic surface: 504.609	Hydrophilic surface: 79.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.