MMsINC Database Search


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MMsINC code: MMs00026339

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(C(C)(C)C)c1ccc(cc1)CC1NC(=O)C2N(CCC2O)C1=O

InChI:

InChI=1/C18H24N2O4/c1-18(2,3)24-12-6-4-11(5-7-12)10-13-17(23)20-9-8-14(21)15(20)16(22)19-13/h4-7,13-15,21H,8-10H2,1-3H3,(H,19,22)/t13-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.02 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -2.98798	SlogP: 0.86657	Reactive groups: 0

Topological Properties
Globularity: 0.0572953	Sterimol/B1: 2.08281	Sterimol/B2: 3.97269	Sterimol/B3: 4.65186
Sterimol/B4: 5.39	Sterimol/L: 17.6522

Surface and Volume Properties
Accessible surface: 576.407	Positive charged surface: 399.589	Negative charged surface: 176.819	Volume: 316.25
Hydrophobic surface: 402.664	Hydrophilic surface: 173.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.