MMsINC Database Search


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MMsINC code: MMs00621260

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C14H16N2O5/c1-21-14(18)10-5-7-15(8-6-10)13(17)11-3-2-4-12(9-11)16(19)20/h2-4,9-10H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.462 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -2.93228	SlogP: 1.62	Reactive groups: 0

Topological Properties
Globularity: 0.117534	Sterimol/B1: 2.41625	Sterimol/B2: 4.0528	Sterimol/B3: 4.55788
Sterimol/B4: 6.52819	Sterimol/L: 15.8203

Surface and Volume Properties
Accessible surface: 513.1	Positive charged surface: 314.078	Negative charged surface: 199.022	Volume: 259.25
Hydrophobic surface: 362.998	Hydrophilic surface: 150.102

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