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MMsINC code: MMs02177936

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

OC(=O)C(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C15H13NO4/c17-15(18)14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)16(19)20/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0834 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.90991	SlogP: 3.00567	Reactive groups: 0

Topological Properties
Globularity: 0.0660094	Sterimol/B1: 2.6885	Sterimol/B2: 3.52975	Sterimol/B3: 3.6137
Sterimol/B4: 4.02091	Sterimol/L: 15.6164

Surface and Volume Properties
Accessible surface: 481.842	Positive charged surface: 231.839	Negative charged surface: 250.003	Volume: 247.75
Hydrophobic surface: 332.799	Hydrophilic surface: 149.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02177937
MDPI-ZINC03844671