MMsINC Database Search


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MMsINC code: MMs00453125

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O(C(=O)C(NC(=O)NCCOC)Cc1ccccc1)C

InChI:

InChI=1/C14H20N2O4/c1-19-9-8-15-14(18)16-12(13(17)20-2)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H2,15,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3682 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -1.98451	SlogP: 0.71627	Reactive groups: 1

Topological Properties
Globularity: 0.0868293	Sterimol/B1: 2.8452	Sterimol/B2: 3.93413	Sterimol/B3: 6.20693
Sterimol/B4: 6.42329	Sterimol/L: 14.7307

Surface and Volume Properties
Accessible surface: 560.971	Positive charged surface: 420.827	Negative charged surface: 140.144	Volume: 274.75
Hydrophobic surface: 473.5	Hydrophilic surface: 87.471

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.