MMsINC Database Search


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MMsINC code: MMs01056015

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

o1c(ccc1C)CNCc1c2c([nH]c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C17H18N2O4/c1-10-3-4-12(23-10)8-18-9-14-13-6-5-11(22-2)7-15(13)19-16(14)17(20)21/h3-7,18-19H,8-9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9771 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.42084	SlogP: 3.59872	Reactive groups: 0

Topological Properties
Globularity: 0.0763533	Sterimol/B1: 2.23508	Sterimol/B2: 2.48181	Sterimol/B3: 4.57964
Sterimol/B4: 9.79382	Sterimol/L: 15.6602

Surface and Volume Properties
Accessible surface: 582.995	Positive charged surface: 375.819	Negative charged surface: 202.885	Volume: 295.875
Hydrophobic surface: 423.568	Hydrophilic surface: 159.427

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.