MMsINC Database Search


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MMsINC code: MMs00606311

Type: Neutral
Formula: C₁₃H₁₁NO₅

SMILES:

o1c(ccc1C=O)-c1ccc(OCC)cc1[N+](=O)[O-]

InChI:

InChI=1/C13H11NO5/c1-2-18-9-3-5-11(12(7-9)14(16)17)13-6-4-10(8-15)19-13/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2419 kcal/mol

Physical Properties
Molecular Weight: 261.233 g/mol	logS: -4.70556	SlogP: 3.066	Reactive groups: 1

Topological Properties
Globularity: 0.0323967	Sterimol/B1: 3.09478	Sterimol/B2: 3.24429	Sterimol/B3: 3.61344
Sterimol/B4: 5.26169	Sterimol/L: 15.7495

Surface and Volume Properties
Accessible surface: 470.79	Positive charged surface: 262.856	Negative charged surface: 207.934	Volume: 228.625
Hydrophobic surface: 307.069	Hydrophilic surface: 163.721

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