MMsINC Database Search


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MMsINC code: MMs02178532

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

O=C1Nc2cc(CCC(OCC)=O)c([N+](=O)[O-])cc2CC1

InChI:

InChI=1/C14H16N2O5/c1-2-21-14(18)6-4-10-7-11-9(3-5-13(17)15-11)8-12(10)16(19)20/h7-8H,2-6H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.861 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -3.09532	SlogP: 1.97514	Reactive groups: 1

Topological Properties
Globularity: 0.044191	Sterimol/B1: 2.38685	Sterimol/B2: 3.93403	Sterimol/B3: 4.34875
Sterimol/B4: 6.25691	Sterimol/L: 16.9697

Surface and Volume Properties
Accessible surface: 520.048	Positive charged surface: 307.806	Negative charged surface: 212.242	Volume: 261.375
Hydrophobic surface: 321.402	Hydrophilic surface: 198.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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.