MMsINC Database Search


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MMsINC code: MMs03923488

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)=99.4544 kcal/mol

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

Topological Properties
Globularity: 0.0396816	Sterimol/B1: 2.097	Sterimol/B2: 3.66093	Sterimol/B3: 3.88435
Sterimol/B4: 4.75551	Sterimol/L: 14.8094

Surface and Volume Properties
Accessible surface: 452.133	Positive charged surface: 220.586	Negative charged surface: 231.546	Volume: 224.125
Hydrophobic surface: 344.089	Hydrophilic surface: 108.044

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.