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MMsINC code: MMs00025640

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

OC(=O)/C(=C\c1cc([N+](=O)[O-])ccc1)/CC

InChI:

InChI=1/C11H11NO4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3,(H,13,14)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8896 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -3.1825	SlogP: 2.4728	Reactive groups: 0

Topological Properties
Globularity: 0.0466786	Sterimol/B1: 2.4692	Sterimol/B2: 2.5606	Sterimol/B3: 3.30224
Sterimol/B4: 6.02704	Sterimol/L: 13.275

Surface and Volume Properties
Accessible surface: 411.806	Positive charged surface: 194.345	Negative charged surface: 217.461	Volume: 200.75
Hydrophobic surface: 221.272	Hydrophilic surface: 190.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00025641
ALFAAESAR-ZINC05226999