MMsINC Database Search


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MMsINC code: MMs02450484

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(CC)c1c(OC)cc(cc1OC)\C=C/C(=O)NC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.423 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.06756	SlogP: 2.3943	Reactive groups: 0

Topological Properties
Globularity: 0.143041	Sterimol/B1: 2.15914	Sterimol/B2: 3.50586	Sterimol/B3: 5.28472
Sterimol/B4: 7.97628	Sterimol/L: 14.3038

Surface and Volume Properties
Accessible surface: 573.925	Positive charged surface: 434.706	Negative charged surface: 139.22	Volume: 291.625
Hydrophobic surface: 458.295	Hydrophilic surface: 115.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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.