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MMsINC code: MMs02547202

Type: Neutral
Formula: C₁₁H₁₁NO₆

SMILES:

O(CCCC(O)=O)c1cc(C=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C11H11NO6/c13-7-8-6-9(3-4-10(8)12(16)17)18-5-1-2-11(14)15/h3-4,6-7H,1-2,5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.042 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -2.31113	SlogP: 1.6509	Reactive groups: 1

Topological Properties
Globularity: 0.0133761	Sterimol/B1: 2.43072	Sterimol/B2: 2.44109	Sterimol/B3: 3.03456
Sterimol/B4: 5.64322	Sterimol/L: 16.0661

Surface and Volume Properties
Accessible surface: 457.956	Positive charged surface: 245.096	Negative charged surface: 212.86	Volume: 216.125
Hydrophobic surface: 218.759	Hydrophilic surface: 239.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02547203
OAKWOOD-ZINC02585707