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MMsINC code: MMs02446648

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

OC(=O)\C(=C/c1ccc([N+](=O)[O-])cc1)\c1ccccc1C

InChI:

InChI=1/C16H13NO4/c1-11-4-2-3-5-14(11)15(16(18)19)10-12-6-8-13(9-7-12)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)=94.8416 kcal/mol

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

Topological Properties
Globularity: 0.206327	Sterimol/B1: 2.26057	Sterimol/B2: 4.86525	Sterimol/B3: 5.50432
Sterimol/B4: 6.17622	Sterimol/L: 13.5091

Surface and Volume Properties
Accessible surface: 482.043	Positive charged surface: 237.142	Negative charged surface: 244.901	Volume: 258.125
Hydrophobic surface: 316.428	Hydrophilic surface: 165.615

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

MMs02446649
NCID-ZINC05181816