MMsINC Database Search


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MMsINC code: MMs02335307

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

OC(=O)c1cc(NC(=O)CCCCC)cc([N+](=O)[O-])c1

InChI:

InChI=1/C13H16N2O5/c1-2-3-4-5-12(16)14-10-6-9(13(17)18)7-11(8-10)15(19)20/h6-8H,2-5H2,1H3,(H,14,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8277 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -4.10139	SlogP: 2.8118	Reactive groups: 0

Topological Properties
Globularity: 0.0212368	Sterimol/B1: 2.74829	Sterimol/B2: 3.20168	Sterimol/B3: 5.02939
Sterimol/B4: 5.35293	Sterimol/L: 17.0729

Surface and Volume Properties
Accessible surface: 522.877	Positive charged surface: 307.316	Negative charged surface: 215.561	Volume: 253.125
Hydrophobic surface: 279.135	Hydrophilic surface: 243.742

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs02335308
NCID-ZINC01706887