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MMsINC code: MMs01885965

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

OC(=O)c1cc(C2CC2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C10H9NO4/c12-10(13)7-3-4-9(11(14)15)8(5-7)6-1-2-6/h3-6H,1-2H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6292 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -3.23338	SlogP: 2.1704	Reactive groups: 0

Topological Properties
Globularity: 0.0595148	Sterimol/B1: 2.69853	Sterimol/B2: 3.09556	Sterimol/B3: 4.20742
Sterimol/B4: 5.2524	Sterimol/L: 11.2872

Surface and Volume Properties
Accessible surface: 385.705	Positive charged surface: 184.663	Negative charged surface: 201.043	Volume: 181.875
Hydrophobic surface: 180.722	Hydrophilic surface: 204.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01885966
IBS-ZINC04424178