MMsINC Database Search


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MMsINC code: MMs03929190

Type: Tautomer
Formula: C₁₄H₁₆N₂O₅

SMILES:

O=C(CC(=O)CC)CCC(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H16N2O5/c1-2-10(17)9-11(18)7-8-14(19)15-12-5-3-4-6-13(12)16(20)21/h3-6H,2,7-9H2,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0412 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -2.89479	SlogP: 2.2518	Reactive groups: 1

Topological Properties
Globularity: 0.0133515	Sterimol/B1: 2.55454	Sterimol/B2: 2.99842	Sterimol/B3: 4.2575
Sterimol/B4: 4.98538	Sterimol/L: 18.5088

Surface and Volume Properties
Accessible surface: 537.546	Positive charged surface: 312.921	Negative charged surface: 224.625	Volume: 266.25
Hydrophobic surface: 358.206	Hydrophilic surface: 179.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03929189
SIAL-ZINC05316337