MMsINC Database Search


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MMsINC code: MMs02183013

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

OC(=O)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)(C)C

InChI:

InChI=1/C12H14N2O5/c1-12(2,7-10(15)16)13-11(17)8-3-5-9(6-4-8)14(18)19/h3-6H,7H2,1-2H3,(H,13,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2146 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -2.85342	SlogP: 1.5779	Reactive groups: 0

Topological Properties
Globularity: 0.0489068	Sterimol/B1: 2.37505	Sterimol/B2: 2.9187	Sterimol/B3: 4.8079
Sterimol/B4: 4.87418	Sterimol/L: 16.0549

Surface and Volume Properties
Accessible surface: 464.955	Positive charged surface: 232.912	Negative charged surface: 232.043	Volume: 234.125
Hydrophobic surface: 243.976	Hydrophilic surface: 220.979

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

MMs02183014
MDPI-ZINC03850922