MMsINC Database Search


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MMsINC code: MMs03679947

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(C(=O)C(NC(=O)C)C(=O)Nc1ccc(cc1C)C)CC

InChI:

InChI=1/C15H20N2O4/c1-5-21-15(20)13(16-11(4)18)14(19)17-12-7-6-9(2)8-10(12)3/h6-8,13H,5H2,1-4H3,(H,16,18)(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4119 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -3.13667	SlogP: 1.30974	Reactive groups: 0

Topological Properties
Globularity: 0.151972	Sterimol/B1: 2.09681	Sterimol/B2: 2.87265	Sterimol/B3: 5.14405
Sterimol/B4: 10.1225	Sterimol/L: 13.6862

Surface and Volume Properties
Accessible surface: 568.743	Positive charged surface: 375.007	Negative charged surface: 193.736	Volume: 283
Hydrophobic surface: 458.287	Hydrophilic surface: 110.456

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.