MMsINC Database Search


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MMsINC code: MMs00002870

Type: Neutral
Formula: C₁₁H₇NO₄

SMILES:

o1c(ccc1C=O)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H7NO4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.232 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -4.32797	SlogP: 2.6673	Reactive groups: 1

Topological Properties
Globularity: 3.16531e-07	Sterimol/B1: 2.0975	Sterimol/B2: 2.09797	Sterimol/B3: 2.44222
Sterimol/B4: 6.535	Sterimol/L: 13.0605

Surface and Volume Properties
Accessible surface: 406.622	Positive charged surface: 180.087	Negative charged surface: 226.534	Volume: 188.125
Hydrophobic surface: 250.095	Hydrophilic surface: 156.527

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.