MMsINC Database Search


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MMsINC code: MMs02759332

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

OC1CC(N(C1)C(OC(C)(C)C)=O)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C18H26N2O4/c1-11-6-7-13(8-12(11)2)19-16(22)15-9-14(21)10-20(15)17(23)24-18(3,4)5/h6-8,14-15,21H,9-10H2,1-5H3,(H,19,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5116 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -3.80791	SlogP: 2.61224	Reactive groups: 0

Topological Properties
Globularity: 0.103933	Sterimol/B1: 2.78416	Sterimol/B2: 4.21424	Sterimol/B3: 5.26391
Sterimol/B4: 7.54206	Sterimol/L: 16.0354

Surface and Volume Properties
Accessible surface: 624.143	Positive charged surface: 429.621	Negative charged surface: 194.522	Volume: 331.75
Hydrophobic surface: 481.881	Hydrophilic surface: 142.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.