MMsINC Database Search


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MMsINC code: MMs02147328

Type: Neutral
Formula: C₁₁H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-11,14,16H,6H2,1H3,(H,12,15)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3572 kcal/mol

Physical Properties
Molecular Weight: 254.242 g/mol	logS: -1.92352	SlogP: 0.2207	Reactive groups: 0

Topological Properties
Globularity: 0.158026	Sterimol/B1: 2.10092	Sterimol/B2: 3.28881	Sterimol/B3: 4.03454
Sterimol/B4: 7.75348	Sterimol/L: 12.7546

Surface and Volume Properties
Accessible surface: 456.555	Positive charged surface: 245.877	Negative charged surface: 210.678	Volume: 225.375
Hydrophobic surface: 255.601	Hydrophilic surface: 200.954

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.