MMsINC Database Search


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MMsINC code: MMs02446667

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

OC(=O)\C(=C/c1ccc([N+](=O)[O-])cc1)\c1cc(ccc1)C

InChI:

InChI=1/C16H13NO4/c1-11-3-2-4-13(9-11)15(16(18)19)10-12-5-7-14(8-6-12)17(20)21/h2-10H,1H3,(H,18,19)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.709 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.90174	SlogP: 3.52842	Reactive groups: 0

Topological Properties
Globularity: 0.144708	Sterimol/B1: 2.52813	Sterimol/B2: 2.53185	Sterimol/B3: 5.28665
Sterimol/B4: 8.22794	Sterimol/L: 13.1353

Surface and Volume Properties
Accessible surface: 491.274	Positive charged surface: 248.368	Negative charged surface: 242.906	Volume: 262.625
Hydrophobic surface: 320.154	Hydrophilic surface: 171.12

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

MMs02446668
NCID-ZINC05181872