MMsINC Database Search


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MMsINC code: MMs00019328

Type: Neutral
Formula: C₁₁H₁₃NO₇

SMILES:

O(C)c1c([N+](=O)[O-])c(cc(OC)c1OC)C(OC)=O

InChI:

InChI=1/C11H13NO7/c1-16-7-5-6(11(13)19-4)8(12(14)15)10(18-3)9(7)17-2/h5H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5934 kcal/mol

Physical Properties
Molecular Weight: 271.225 g/mol	logS: -2.70798	SlogP: 1.4072	Reactive groups: 0

Topological Properties
Globularity: 0.0871532	Sterimol/B1: 2.48214	Sterimol/B2: 2.55119	Sterimol/B3: 3.96475
Sterimol/B4: 8.87596	Sterimol/L: 13.0764

Surface and Volume Properties
Accessible surface: 475.1	Positive charged surface: 363.686	Negative charged surface: 111.414	Volume: 231.25
Hydrophobic surface: 363.604	Hydrophilic surface: 111.496

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.