MMsINC Database Search


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MMsINC code: MMs03881387

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

Oc1ccc(cc1)\C=C\C(=O)c1cc[n+]([O-])cc1

InChI:

InChI=1/C14H11NO3/c16-13-4-1-11(2-5-13)3-6-14(17)12-7-9-15(18)10-8-12/h1-10,16H/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1025 kcal/mol

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

Topological Properties
Globularity: 0.00155883	Sterimol/B1: 2.15431	Sterimol/B2: 2.19034	Sterimol/B3: 2.8712
Sterimol/B4: 5.52531	Sterimol/L: 15.7074

Surface and Volume Properties
Accessible surface: 463.635	Positive charged surface: 205.497	Negative charged surface: 258.137	Volume: 228.125
Hydrophobic surface: 333.934	Hydrophilic surface: 129.701

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.