MMsINC Database Search


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MMsINC code: MMs00547750

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O1C(C)(C)C(O)(N(CCc2c3cc(OC)ccc3[nH]c2)C1=O)C

InChI:

InChI=1/C17H22N2O4/c1-16(2)17(3,21)19(15(20)23-16)8-7-11-10-18-14-6-5-12(22-4)9-13(11)14/h5-6,9-10,18,21H,7-8H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9445 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.88748	SlogP: 2.65827	Reactive groups: 0

Topological Properties
Globularity: 0.0648287	Sterimol/B1: 2.18346	Sterimol/B2: 5.0505	Sterimol/B3: 5.18559
Sterimol/B4: 6.0494	Sterimol/L: 14.9446

Surface and Volume Properties
Accessible surface: 548.649	Positive charged surface: 357.851	Negative charged surface: 186.249	Volume: 306
Hydrophobic surface: 368.319	Hydrophilic surface: 180.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.