MMsINC Database Search


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MMsINC code: MMs00341199

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

o1c2c(nc1-c1cc(OC(=O)C)ccc1)cc(cc2)C

InChI:

InChI=1/C16H13NO3/c1-10-6-7-15-14(8-10)17-16(20-15)12-4-3-5-13(9-12)19-11(2)18/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8972 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -5.52799	SlogP: 3.72852	Reactive groups: 0

Topological Properties
Globularity: 0.0130102	Sterimol/B1: 2.70841	Sterimol/B2: 2.97515	Sterimol/B3: 4.58714
Sterimol/B4: 5.44967	Sterimol/L: 16.2361

Surface and Volume Properties
Accessible surface: 513.134	Positive charged surface: 298.072	Negative charged surface: 215.062	Volume: 253.625
Hydrophobic surface: 432.153	Hydrophilic surface: 80.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.