MMsINC Database Search


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MMsINC code: MMs03765757

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=C(\C=O)/C

InChI:

InChI=1/C10H9NO4/c1-7(6-12)5-8-3-2-4-9(10(8)13)11(14)15/h2-6,13H,1H3/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4799 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -2.34204	SlogP: 1.9026	Reactive groups: 1

Topological Properties
Globularity: 0.0414014	Sterimol/B1: 2.48831	Sterimol/B2: 2.85876	Sterimol/B3: 3.29162
Sterimol/B4: 5.17491	Sterimol/L: 12.511

Surface and Volume Properties
Accessible surface: 388.727	Positive charged surface: 189.901	Negative charged surface: 198.826	Volume: 183
Hydrophobic surface: 222.883	Hydrophilic surface: 165.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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.