MMsINC Database Search


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MMsINC code: MMs00625056

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7877 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -2.73677	SlogP: 1.0405	Reactive groups: 1

Topological Properties
Globularity: 0.0498962	Sterimol/B1: 3.5313	Sterimol/B2: 3.58102	Sterimol/B3: 3.61917
Sterimol/B4: 3.62314	Sterimol/L: 17.0718

Surface and Volume Properties
Accessible surface: 479.889	Positive charged surface: 252.475	Negative charged surface: 227.414	Volume: 223.75
Hydrophobic surface: 291.765	Hydrophilic surface: 188.124

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.