MMsINC Database Search


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MMsINC code: MMs00534856

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(CCCC)c1ccc(N2CC(CC2=O)C(OC)=O)cc1

InChI:

InChI=1/C16H21NO4/c1-3-4-9-21-14-7-5-13(6-8-14)17-11-12(10-15(17)18)16(19)20-2/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5876 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.77097	SlogP: 2.3914	Reactive groups: 0

Topological Properties
Globularity: 0.0142236	Sterimol/B1: 2.83095	Sterimol/B2: 3.32364	Sterimol/B3: 4.25983
Sterimol/B4: 4.27344	Sterimol/L: 20.6594

Surface and Volume Properties
Accessible surface: 571.208	Positive charged surface: 411.695	Negative charged surface: 159.513	Volume: 287
Hydrophobic surface: 469.255	Hydrophilic surface: 101.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.