MMsINC Database Search


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MMsINC code: MMs03923669

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

Oc1ccc(cc1)\C=C/C(=O)c1ccc[n+]([O-])c1

InChI:

InChI=1/C14H11NO3/c16-13-6-3-11(4-7-13)5-8-14(17)12-2-1-9-15(18)10-12/h1-10,16H/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2246 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -2.67671	SlogP: 1.9217	Reactive groups: 1

Topological Properties
Globularity: 0.041191	Sterimol/B1: 2.32013	Sterimol/B2: 2.47994	Sterimol/B3: 3.44194
Sterimol/B4: 6.23669	Sterimol/L: 14.1929

Surface and Volume Properties
Accessible surface: 451.135	Positive charged surface: 222.021	Negative charged surface: 229.114	Volume: 226.5
Hydrophobic surface: 343.881	Hydrophilic surface: 107.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.