MMsINC Database Search


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MMsINC code: MMs00617317

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

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

InChI:

InChI=1/C11H12N2O5/c1-18-11(15)7-12-10(14)6-8-2-4-9(5-3-8)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)=66.3746 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -2.79088	SlogP: 0.42647	Reactive groups: 1

Topological Properties
Globularity: 0.0480873	Sterimol/B1: 2.5173	Sterimol/B2: 3.61678	Sterimol/B3: 3.62323
Sterimol/B4: 3.74884	Sterimol/L: 17.0156

Surface and Volume Properties
Accessible surface: 473.886	Positive charged surface: 284.608	Negative charged surface: 189.278	Volume: 222.625
Hydrophobic surface: 298.64	Hydrophilic surface: 175.246

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.