MMsINC Database Search


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MMsINC code: MMs03275828

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

O(C(=O)CNC(=O)c1ccccc1[N+](=O)[O-])CC

InChI:

InChI=1/C11H12N2O5/c1-2-18-10(14)7-12-11(15)8-5-3-4-6-9(8)13(16)17/h3-6H,2,7H2,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.598 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -3.05662	SlogP: 0.8877	Reactive groups: 1

Topological Properties
Globularity: 0.0344118	Sterimol/B1: 2.92576	Sterimol/B2: 3.43042	Sterimol/B3: 4.51554
Sterimol/B4: 4.72765	Sterimol/L: 15.6475

Surface and Volume Properties
Accessible surface: 476.119	Positive charged surface: 268.642	Negative charged surface: 207.477	Volume: 221
Hydrophobic surface: 299.122	Hydrophilic surface: 176.997

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.