MMsINC Database Search


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MMsINC code: MMs00621311

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C(=O)C1CCCN(C1)C(=O)c1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C15H18N2O5/c1-2-22-15(19)12-4-3-9-16(10-12)14(18)11-5-7-13(8-6-11)17(20)21/h5-8,12H,2-4,9-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5497 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.25949	SlogP: 2.0101	Reactive groups: 0

Topological Properties
Globularity: 0.0470725	Sterimol/B1: 2.08211	Sterimol/B2: 2.98228	Sterimol/B3: 3.46599
Sterimol/B4: 6.51695	Sterimol/L: 17.7998

Surface and Volume Properties
Accessible surface: 546.948	Positive charged surface: 326.599	Negative charged surface: 220.349	Volume: 275.875
Hydrophobic surface: 376.517	Hydrophilic surface: 170.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.