MMsINC Database Search


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MMsINC code: MMs02616185

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

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

InChI:

InChI=1/C9H10N2O4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6409 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -1.71779	SlogP: 1.1648	Reactive groups: 0

Topological Properties
Globularity: 0.0837779	Sterimol/B1: 2.41337	Sterimol/B2: 2.92253	Sterimol/B3: 3.69103
Sterimol/B4: 4.78821	Sterimol/L: 13.4692

Surface and Volume Properties
Accessible surface: 392.031	Positive charged surface: 191.523	Negative charged surface: 200.508	Volume: 179.625
Hydrophobic surface: 172.894	Hydrophilic surface: 219.137

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.