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MMsINC code: MMs02233487

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

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

InChI:

InChI=1/C12H11NO5/c14-11(6-7-12(15)16)5-4-9-2-1-3-10(8-9)13(17)18/h1-5,8H,6-7H2,(H,15,16)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1982 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.74552	SlogP: 2.0419	Reactive groups: 1

Topological Properties
Globularity: 0.00669537	Sterimol/B1: 2.3745	Sterimol/B2: 2.37595	Sterimol/B3: 2.56014
Sterimol/B4: 6.03637	Sterimol/L: 17.2443

Surface and Volume Properties
Accessible surface: 468.676	Positive charged surface: 218.994	Negative charged surface: 249.682	Volume: 219
Hydrophobic surface: 255.95	Hydrophilic surface: 212.726

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

MMs02233488
NCID-ZINC01574259