MMsINC Database Search


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MMsINC code: MMs03938920

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O=C1c2c(nc(C)c(C(OCC)=O)c2C)-c2c1cccc2

InChI:

InChI=1/C17H15NO3/c1-4-21-17(20)13-9(2)14-15(18-10(13)3)11-7-5-6-8-12(11)16(14)19/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8986 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.44548	SlogP: 3.08654	Reactive groups: 0

Topological Properties
Globularity: 0.044984	Sterimol/B1: 2.07656	Sterimol/B2: 4.38388	Sterimol/B3: 4.95362
Sterimol/B4: 5.23887	Sterimol/L: 16.373

Surface and Volume Properties
Accessible surface: 514.787	Positive charged surface: 308.453	Negative charged surface: 201.423	Volume: 270.75
Hydrophobic surface: 409.928	Hydrophilic surface: 104.859

Pharmacophoric Properties
Hydrogen bond donors: 0	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.