MMsINC Database Search


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MMsINC code: MMs02333313

Type: Neutral
Formula: C₁₀H₁₁NO₅

SMILES:

O1CCCOC1c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C10H11NO5/c12-9-3-2-7(11(13)14)6-8(9)10-15-4-1-5-16-10/h2-3,6,10,12H,1,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4427 kcal/mol

Physical Properties
Molecular Weight: 225.2 g/mol	logS: -2.30334	SlogP: 1.8314	Reactive groups: 0

Topological Properties
Globularity: 0.0664483	Sterimol/B1: 3.1532	Sterimol/B2: 3.18566	Sterimol/B3: 4.07614
Sterimol/B4: 5.33732	Sterimol/L: 12.4319

Surface and Volume Properties
Accessible surface: 411.182	Positive charged surface: 246.127	Negative charged surface: 165.055	Volume: 191.125
Hydrophobic surface: 275.495	Hydrophilic surface: 135.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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.