MMsINC Database Search


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MMsINC code: MMs00044138

Type: Neutral
Formula: C₁₀H₇NO₄

SMILES:

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

InChI:

InChI=1/C10H7NO4/c1-6-4-7-5-8(11(13)14)2-3-9(7)15-10(6)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3653 kcal/mol

Physical Properties
Molecular Weight: 205.169 g/mol	logS: -3.57818	SlogP: 1.9171	Reactive groups: 0

Topological Properties
Globularity: 0.00932685	Sterimol/B1: 2.09985	Sterimol/B2: 2.51204	Sterimol/B3: 3.43981
Sterimol/B4: 5.08912	Sterimol/L: 12.5036

Surface and Volume Properties
Accessible surface: 376.726	Positive charged surface: 166.608	Negative charged surface: 210.118	Volume: 174.625
Hydrophobic surface: 234.945	Hydrophilic surface: 141.781

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.