MMsINC Database Search


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MMsINC code: MMs02448238

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

OC(=O)\C(=C/c1ccc([N+](=O)[O-])cc1)\c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H13NO4/c21-19(22)18(12-13-8-10-15(11-9-13)20(23)24)17-7-3-5-14-4-1-2-6-16(14)17/h1-12H,(H,21,22)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.292 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -6.3057	SlogP: 4.3732	Reactive groups: 0

Topological Properties
Globularity: 0.240917	Sterimol/B1: 2.76324	Sterimol/B2: 3.04552	Sterimol/B3: 6.26935
Sterimol/B4: 7.96772	Sterimol/L: 12.9495

Surface and Volume Properties
Accessible surface: 517.183	Positive charged surface: 244.296	Negative charged surface: 269.82	Volume: 289.75
Hydrophobic surface: 350.091	Hydrophilic surface: 167.092

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

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Ions/Tautomers related molecules

MMs02448239
NCID-ZINC05202717