MMsINC Database Search


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MMsINC code: MMs00268589

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C17H15NO3/c1-2-10-20-13-7-5-6-12(11-13)16-18-15-9-4-3-8-14(15)17(19)21-16/h3-9,11H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.429 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -5.09452	SlogP: 3.7241	Reactive groups: 0

Topological Properties
Globularity: 0.0081858	Sterimol/B1: 2.53049	Sterimol/B2: 2.53982	Sterimol/B3: 4.21133
Sterimol/B4: 5.45096	Sterimol/L: 18.1853

Surface and Volume Properties
Accessible surface: 540.744	Positive charged surface: 324.193	Negative charged surface: 216.55	Volume: 272.625
Hydrophobic surface: 439.715	Hydrophilic surface: 101.029

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.