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MMsINC code: MMs01534758

Type: Neutral
Formula: C₁₀H₁₁NO₆

SMILES:

O(CC)c1cc(C(O)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C10H11NO6/c1-3-17-9-4-6(10(12)13)7(11(14)15)5-8(9)16-2/h4-5H,3H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1666 kcal/mol

Physical Properties
Molecular Weight: 241.199 g/mol	logS: -2.57248	SlogP: 1.7003	Reactive groups: 0

Topological Properties
Globularity: 0.0322655	Sterimol/B1: 2.62001	Sterimol/B2: 2.629	Sterimol/B3: 5.84583
Sterimol/B4: 6.16707	Sterimol/L: 12.5492

Surface and Volume Properties
Accessible surface: 438.88	Positive charged surface: 274.267	Negative charged surface: 164.613	Volume: 205.375
Hydrophobic surface: 242.845	Hydrophilic surface: 196.035

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

MMs01534759
ENAMINE-ZINC04207158