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MMsINC code: MMs02878540

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C10H11NO4/c1-7(6-10(12)13)8-2-4-9(5-3-8)11(14)15/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0052 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.60312	SlogP: 2.173	Reactive groups: 0

Topological Properties
Globularity: 0.122523	Sterimol/B1: 2.25352	Sterimol/B2: 3.64803	Sterimol/B3: 3.85393
Sterimol/B4: 5.00129	Sterimol/L: 13.5239

Surface and Volume Properties
Accessible surface: 403.448	Positive charged surface: 196.671	Negative charged surface: 206.777	Volume: 188.5
Hydrophobic surface: 209.591	Hydrophilic surface: 193.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02878541
PUBCHEM-ZINC02164962