MMsINC Database Search


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MMsINC code: MMs02067174

Type: Neutral
Formula: C₁₇H₂₄N₂O₆

SMILES:

O(C(=O)c1ccc(NC(=O)CC(NCCCOC)C(O)=O)cc1)CC

InChI:

InChI=1/C17H24N2O6/c1-3-25-17(23)12-5-7-13(8-6-12)19-15(20)11-14(16(21)22)18-9-4-10-24-2/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,20)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3519 kcal/mol

Physical Properties
Molecular Weight: 352.387 g/mol	logS: -2.28502	SlogP: 1.2712	Reactive groups: 0

Topological Properties
Globularity: 0.0196449	Sterimol/B1: 2.44487	Sterimol/B2: 3.37544	Sterimol/B3: 5.7082
Sterimol/B4: 7.20092	Sterimol/L: 19.5699

Surface and Volume Properties
Accessible surface: 667.026	Positive charged surface: 486.862	Negative charged surface: 180.164	Volume: 336.125
Hydrophobic surface: 462.24	Hydrophilic surface: 204.786

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.