MMsINC Database Search


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MMsINC code: MMs02091422

Type: Neutral
Formula: C₁₀H₇NO₅

SMILES:

O1c2c(cc(cc2)C)C(O)=C([N+](=O)[O-])C1=O

InChI:

InChI=1/C10H7NO5/c1-5-2-3-7-6(4-5)9(12)8(11(14)15)10(13)16-7/h2-4,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9861 kcal/mol

Physical Properties
Molecular Weight: 221.168 g/mol	logS: -3.74526	SlogP: 1.41732	Reactive groups: 1

Topological Properties
Globularity: 0.00919805	Sterimol/B1: 2.10277	Sterimol/B2: 2.51245	Sterimol/B3: 2.88091
Sterimol/B4: 5.50236	Sterimol/L: 12.5139

Surface and Volume Properties
Accessible surface: 376.804	Positive charged surface: 179.652	Negative charged surface: 197.152	Volume: 177.625
Hydrophobic surface: 208.19	Hydrophilic surface: 168.614

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.