MMsINC Database Search


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MMsINC code: MMs00287048

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(CC(=O)NCC(OC(=O)NCCCC)C)c1ccccc1

InChI:

InChI=1/C16H24N2O4/c1-3-4-10-17-16(20)22-13(2)11-18-15(19)12-21-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,17,20)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8789 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.22863	SlogP: 2.0964	Reactive groups: 0

Topological Properties
Globularity: 0.0274437	Sterimol/B1: 2.21099	Sterimol/B2: 2.37207	Sterimol/B3: 3.7389
Sterimol/B4: 9.8016	Sterimol/L: 19.0533

Surface and Volume Properties
Accessible surface: 633.607	Positive charged surface: 435.573	Negative charged surface: 198.035	Volume: 311.5
Hydrophobic surface: 479.255	Hydrophilic surface: 154.352

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.