MMsINC Database Search


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MMsINC code: MMs02383971

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)=71.7197 kcal/mol

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

Topological Properties
Globularity: 0.11863	Sterimol/B1: 2.56296	Sterimol/B2: 3.4519	Sterimol/B3: 3.9046
Sterimol/B4: 5.1335	Sterimol/L: 12.3841

Surface and Volume Properties
Accessible surface: 388.174	Positive charged surface: 185.232	Negative charged surface: 202.942	Volume: 182.375
Hydrophobic surface: 244.129	Hydrophilic surface: 144.045

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