MMsINC Database Search


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MMsINC code: MMs00054083

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O(C(=O)C(NC(=O)C(N)CC(OC)=O)Cc1ccccc1)C

InChI:

InChI=1/C15H20N2O5/c1-21-13(18)9-11(16)14(19)17-12(15(20)22-2)8-10-6-4-3-5-7-10/h3-7,11-12H,8-9,16H2,1-2H3,(H,17,19)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1875 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -1.9821	SlogP: -0.22273	Reactive groups: 1

Topological Properties
Globularity: 0.0856355	Sterimol/B1: 2.83652	Sterimol/B2: 3.9189	Sterimol/B3: 4.61917
Sterimol/B4: 6.95259	Sterimol/L: 15.9136

Surface and Volume Properties
Accessible surface: 569.264	Positive charged surface: 402.949	Negative charged surface: 166.314	Volume: 292.875
Hydrophobic surface: 417.308	Hydrophilic surface: 151.956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.