MMsINC Database Search


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MMsINC code: MMs02500479

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(CC)C(=O)/C(/N(CC)CC)=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H20N2O4/c1-4-16(5-2)14(15(18)21-6-3)11-12-7-9-13(10-8-12)17(19)20/h7-11H,4-6H2,1-3H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.065 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -4.00773	SlogP: 2.8406	Reactive groups: 0

Topological Properties
Globularity: 0.140891	Sterimol/B1: 2.13936	Sterimol/B2: 2.22369	Sterimol/B3: 6.55431
Sterimol/B4: 6.63782	Sterimol/L: 16.3878

Surface and Volume Properties
Accessible surface: 529.339	Positive charged surface: 307.137	Negative charged surface: 222.202	Volume: 283.25
Hydrophobic surface: 341.716	Hydrophilic surface: 187.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.