MMsINC Database Search


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MMsINC code: MMs02383972

Type: Tautomer
Formula: C₁₀H₉NO₄

SMILES:

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

InChI:

InChI=1/C10H9NO4/c1-7(12)5-10(13)8-3-2-4-9(6-8)11(14)15/h2-6,12H,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2665 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -2.66728	SlogP: 2.2393	Reactive groups: 1

Topological Properties
Globularity: 0.00744717	Sterimol/B1: 2.37491	Sterimol/B2: 2.3752	Sterimol/B3: 3.20832
Sterimol/B4: 5.62527	Sterimol/L: 13.0457

Surface and Volume Properties
Accessible surface: 396.662	Positive charged surface: 169.995	Negative charged surface: 226.667	Volume: 184.375
Hydrophobic surface: 243.405	Hydrophilic surface: 153.257

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