MMsINC Database Search


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MMsINC code: MMs02383970

Type: Tautomer
Formula: C₁₀H₉NO₄

SMILES:

O=C(\C=C(/O)\c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C10H9NO4/c1-7(12)5-10(13)8-3-2-4-9(6-8)11(14)15/h2-6,13H,1H3/b10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1119 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -2.66728	SlogP: 2.0827	Reactive groups: 1

Topological Properties
Globularity: 0.00702966	Sterimol/B1: 2.37476	Sterimol/B2: 2.37563	Sterimol/B3: 4.25593
Sterimol/B4: 4.29607	Sterimol/L: 13.5723

Surface and Volume Properties
Accessible surface: 397.771	Positive charged surface: 178.497	Negative charged surface: 219.274	Volume: 182.875
Hydrophobic surface: 247.411	Hydrophilic surface: 150.36

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

search links for this molecule:

Parent related molecule:

MMs02383968
NCID-ZINC04353792