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MMsINC code: MMs02255385

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2348 kcal/mol

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

Topological Properties
Globularity: 0.17216	Sterimol/B1: 2.35018	Sterimol/B2: 2.86059	Sterimol/B3: 3.93926
Sterimol/B4: 5.12078	Sterimol/L: 12.3927

Surface and Volume Properties
Accessible surface: 397.803	Positive charged surface: 200.132	Negative charged surface: 197.671	Volume: 189
Hydrophobic surface: 216.954	Hydrophilic surface: 180.849

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

MMs02255386
NCID-ZINC01602548