MMsINC Database Search


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MMsINC code: MMs01706791

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

o1nc(cc1C(OC(C(=O)N1c2c(CC1C)cccc2)C)=O)C

InChI:

InChI=1/C17H18N2O4/c1-10-8-15(23-18-10)17(21)22-12(3)16(20)19-11(2)9-13-6-4-5-7-14(13)19/h4-8,11-12H,9H2,1-3H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.532 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.608	SlogP: 2.50609	Reactive groups: 0

Topological Properties
Globularity: 0.0464938	Sterimol/B1: 3.0499	Sterimol/B2: 4.49338	Sterimol/B3: 4.63174
Sterimol/B4: 5.37523	Sterimol/L: 17.7712

Surface and Volume Properties
Accessible surface: 563.501	Positive charged surface: 314.432	Negative charged surface: 249.069	Volume: 295
Hydrophobic surface: 436.183	Hydrophilic surface: 127.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.