MMsINC Database Search


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MMsINC code: MMs00621389

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5528 kcal/mol

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

Topological Properties
Globularity: 0.085806	Sterimol/B1: 2.48121	Sterimol/B2: 3.05817	Sterimol/B3: 3.94329
Sterimol/B4: 6.77235	Sterimol/L: 16.0041

Surface and Volume Properties
Accessible surface: 508.436	Positive charged surface: 312.359	Negative charged surface: 196.077	Volume: 260.5
Hydrophobic surface: 361.354	Hydrophilic surface: 147.082

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.