MMsINC Database Search


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MMsINC code: MMs00290543

Type: Neutral
Formula: C₁₀H₉NO₅

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(=O)C

InChI:

InChI=1/C10H9NO5/c1-6(12)7-4-9-10(16-3-2-15-9)5-8(7)11(13)14/h4-5H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3935 kcal/mol

Physical Properties
Molecular Weight: 223.184 g/mol	logS: -2.73698	SlogP: 1.5686	Reactive groups: 0

Topological Properties
Globularity: 0.0626215	Sterimol/B1: 2.37692	Sterimol/B2: 2.75637	Sterimol/B3: 4.01488
Sterimol/B4: 5.93437	Sterimol/L: 11.984

Surface and Volume Properties
Accessible surface: 393.247	Positive charged surface: 225.078	Negative charged surface: 168.169	Volume: 187.375
Hydrophobic surface: 271.38	Hydrophilic surface: 121.867

Pharmacophoric Properties
Hydrogen bond donors: 0	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.