MMsINC Database Search


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MMsINC code: MMs03221517

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O=C(C)c1ccc(cc1)\C=C\C(=O)c1cc[n+]([O-])cc1

InChI:

InChI=1/C16H13NO3/c1-12(18)14-5-2-13(3-6-14)4-7-16(19)15-8-10-17(20)11-9-15/h2-11H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8181 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.35093	SlogP: 2.4187	Reactive groups: 1

Topological Properties
Globularity: 0.00275899	Sterimol/B1: 2.37499	Sterimol/B2: 2.37512	Sterimol/B3: 2.60638
Sterimol/B4: 6.40355	Sterimol/L: 16.7291

Surface and Volume Properties
Accessible surface: 511.458	Positive charged surface: 223.076	Negative charged surface: 288.382	Volume: 259.125
Hydrophobic surface: 392.31	Hydrophilic surface: 119.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.