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MMsINC code: MMs02861602

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C10H11NO4/c1-2-9(10(12)13)7-3-5-8(6-4-7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2525 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.92297	SlogP: 2.173	Reactive groups: 0

Topological Properties
Globularity: 0.172482	Sterimol/B1: 2.35533	Sterimol/B2: 2.88732	Sterimol/B3: 3.94549
Sterimol/B4: 5.15003	Sterimol/L: 12.393

Surface and Volume Properties
Accessible surface: 402.215	Positive charged surface: 199.775	Negative charged surface: 202.439	Volume: 189.625
Hydrophobic surface: 217.966	Hydrophilic surface: 184.249

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

MMs02861603
PUBCHEM-ZINC02036985