MMsINC Database Search


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MMsINC code: MMs03000104

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C10H11NO4/c1-7(12)6-10(13)8-4-2-3-5-9(8)11(14)15/h2-5,10,13H,6H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3215 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.16676	SlogP: 1.7028	Reactive groups: 1

Topological Properties
Globularity: 0.0973213	Sterimol/B1: 2.22816	Sterimol/B2: 3.94479	Sterimol/B3: 3.98958
Sterimol/B4: 4.98451	Sterimol/L: 12.4782

Surface and Volume Properties
Accessible surface: 391.397	Positive charged surface: 192.153	Negative charged surface: 199.244	Volume: 188
Hydrophobic surface: 263.861	Hydrophilic surface: 127.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.