MMsINC Database Search


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MMsINC code: MMs01780577

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(C(=O)N(NC(=O)C(O)(CCC)CCC)c1ccccc1)C

InChI:

InChI=1/C16H24N2O4/c1-4-11-16(21,12-5-2)14(19)17-18(15(20)22-3)13-9-7-6-8-10-13/h6-10,21H,4-5,11-12H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8522 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -3.72815	SlogP: 2.6219	Reactive groups: 0

Topological Properties
Globularity: 0.122932	Sterimol/B1: 1.99846	Sterimol/B2: 2.85285	Sterimol/B3: 4.56847
Sterimol/B4: 10.2773	Sterimol/L: 14.9883

Surface and Volume Properties
Accessible surface: 575.644	Positive charged surface: 404.887	Negative charged surface: 170.757	Volume: 308.75
Hydrophobic surface: 452.246	Hydrophilic surface: 123.398

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.