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MMsINC code: MMs02147100

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

OC(=O)CCCC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H11NO5/c13-10(5-2-6-11(14)15)8-3-1-4-9(7-8)12(16)17/h1,3-4,7H,2,5-6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7195 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -2.44147	SlogP: 2.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0129217	Sterimol/B1: 2.37485	Sterimol/B2: 2.37701	Sterimol/B3: 2.55261
Sterimol/B4: 6.16128	Sterimol/L: 16.0867

Surface and Volume Properties
Accessible surface: 445.992	Positive charged surface: 220.895	Negative charged surface: 225.097	Volume: 205.25
Hydrophobic surface: 232.347	Hydrophilic surface: 213.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02147101
MAYBRIDGE-ZINC00173366