MMsINC Database Search


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MMsINC code: MMs03255368

Type: Tautomer
Formula: C₁₅H₁₁NO₅

SMILES:

Oc1ccccc1/C(/O)=C\C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H11NO5/c17-13-7-2-1-6-12(13)15(19)9-14(18)10-4-3-5-11(8-10)16(20)21/h1-9,17,19H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.918 kcal/mol

Physical Properties
Molecular Weight: 285.255 g/mol	logS: -4.06587	SlogP: 3.0822	Reactive groups: 1

Topological Properties
Globularity: 0.0886389	Sterimol/B1: 2.43275	Sterimol/B2: 4.16307	Sterimol/B3: 5.20856
Sterimol/B4: 5.99869	Sterimol/L: 13.6515

Surface and Volume Properties
Accessible surface: 494.891	Positive charged surface: 236.05	Negative charged surface: 258.841	Volume: 249.375
Hydrophobic surface: 312.042	Hydrophilic surface: 182.849

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03255366
PUBCHEM-ZINC05387540