MMsINC Database Search


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MMsINC code: MMs03286414

Type: Neutral
Formula: C₁₅H₁₄NO₃+

SMILES:

Oc1ccccc1C(=O)C[n+]1cc(ccc1)C(=O)C

InChI:

InChI=1/C15H13NO3/c1-11(17)12-5-4-8-16(9-12)10-15(19)13-6-2-3-7-14(13)18/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0735 kcal/mol

Physical Properties
Molecular Weight: 256.281 g/mol	logS: -2.04593	SlogP: 2.0316	Reactive groups: 0

Topological Properties
Globularity: 0.0874555	Sterimol/B1: 2.55399	Sterimol/B2: 3.02348	Sterimol/B3: 4.15739
Sterimol/B4: 5.16983	Sterimol/L: 15.5152

Surface and Volume Properties
Accessible surface: 486.837	Positive charged surface: 303.474	Negative charged surface: 183.363	Volume: 247.25
Hydrophobic surface: 353.242	Hydrophilic surface: 133.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.