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MMsINC code: MMs02446646

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C16H13NO4/c1-11-2-6-13(7-3-11)15(16(18)19)10-12-4-8-14(9-5-12)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)=86.2985 kcal/mol

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

Topological Properties
Globularity: 0.144596	Sterimol/B1: 2.02478	Sterimol/B2: 3.32384	Sterimol/B3: 3.73846
Sterimol/B4: 9.47908	Sterimol/L: 12.3771

Surface and Volume Properties
Accessible surface: 495.011	Positive charged surface: 252.208	Negative charged surface: 242.803	Volume: 260.75
Hydrophobic surface: 324.115	Hydrophilic surface: 170.896

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

MMs02446647
NCID-ZINC05181814