MMsINC Database Search


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MMsINC code: MMs02169735

Type: Neutral
Formula: C₁₈H₂₈N₂O₄

SMILES:

O(Cc1ccccc1)C(C(NC(OC(C)(C)C)=O)C(=O)NCC)C

InChI:

InChI=1/C18H28N2O4/c1-6-19-16(21)15(20-17(22)24-18(3,4)5)13(2)23-12-14-10-8-7-9-11-14/h7-11,13,15H,6,12H2,1-5H3,(H,19,21)(H,20,22)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3378 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -3.55909	SlogP: 2.8875	Reactive groups: 0

Topological Properties
Globularity: 0.0555638	Sterimol/B1: 2.50288	Sterimol/B2: 3.34452	Sterimol/B3: 3.63039
Sterimol/B4: 8.13922	Sterimol/L: 17.9251

Surface and Volume Properties
Accessible surface: 615.24	Positive charged surface: 411.86	Negative charged surface: 203.38	Volume: 345.5
Hydrophobic surface: 459.375	Hydrophilic surface: 155.865

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.