MMsINC Database Search


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MMsINC code: MMs00079191

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

OC(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C11H12N2O5/c1-7-2-3-8(13(17)18)6-9(7)12-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8703 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -2.29735	SlogP: 1.70652	Reactive groups: 0

Topological Properties
Globularity: 0.0208798	Sterimol/B1: 1.969	Sterimol/B2: 2.71213	Sterimol/B3: 2.83645
Sterimol/B4: 8.2525	Sterimol/L: 14.4678

Surface and Volume Properties
Accessible surface: 460.476	Positive charged surface: 242.323	Negative charged surface: 218.154	Volume: 216.875
Hydrophobic surface: 248.197	Hydrophilic surface: 212.279

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

MMs00079192
ASINEX-ZINC00125588