MMsINC Database Search


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MMsINC code: MMs03242571

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

o1c(c(nc1C(OCC)=O)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H15NO3/c1-2-21-18(20)17-19-15(13-9-5-3-6-10-13)16(22-17)14-11-7-4-8-12-14/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7491 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -5.53053	SlogP: 4.1853	Reactive groups: 0

Topological Properties
Globularity: 0.048887	Sterimol/B1: 3.19277	Sterimol/B2: 3.23931	Sterimol/B3: 5.58318
Sterimol/B4: 6.14008	Sterimol/L: 15.7708

Surface and Volume Properties
Accessible surface: 552.751	Positive charged surface: 334.522	Negative charged surface: 218.228	Volume: 284.125
Hydrophobic surface: 448.189	Hydrophilic surface: 104.562

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.