MMsINC Database Search


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MMsINC code: MMs03609574

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(C(C)(C)C)C(C(NC(OCc1ccccc1)=O)C(=O)N)C

InChI:

InChI=1/C16H24N2O4/c1-11(22-16(2,3)4)13(14(17)19)18-15(20)21-10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H2,17,19)(H,18,20)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0505 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.33787	SlogP: 2.2367	Reactive groups: 0

Topological Properties
Globularity: 0.100569	Sterimol/B1: 2.48436	Sterimol/B2: 2.96811	Sterimol/B3: 5.8627
Sterimol/B4: 6.11117	Sterimol/L: 16.5083

Surface and Volume Properties
Accessible surface: 576.735	Positive charged surface: 363.885	Negative charged surface: 212.85	Volume: 306.75
Hydrophobic surface: 382.538	Hydrophilic surface: 194.197

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.