MMsINC Database Search


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MMsINC code: MMs00522466

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1c2c(-c3c(c(nc(C)c3C(OCC)=O)C)C1=O)cccc2

InChI:

InChI=1/C17H15NO4/c1-4-21-16(19)13-9(2)18-10(3)14-15(13)11-7-5-6-8-12(11)22-17(14)20/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.5 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.76914	SlogP: 3.07474	Reactive groups: 0

Topological Properties
Globularity: 0.0848872	Sterimol/B1: 2.12416	Sterimol/B2: 4.81047	Sterimol/B3: 4.83411
Sterimol/B4: 7.53108	Sterimol/L: 13.3203

Surface and Volume Properties
Accessible surface: 502.729	Positive charged surface: 298.877	Negative charged surface: 195.185	Volume: 274.375
Hydrophobic surface: 395.194	Hydrophilic surface: 107.535

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.