MMsINC Database Search


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MMsINC code: MMs00482716

Type: Neutral
Formula: C₁₅H₂₀N₂O₆

SMILES:

O(C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)CO)CC

InChI:

InChI=1/C15H20N2O6/c1-2-22-13(19)8-16-14(20)12(9-18)17-15(21)23-10-11-6-4-3-5-7-11/h3-7,12,18H,2,8-10H2,1H3,(H,16,20)(H,17,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0828 kcal/mol

Physical Properties
Molecular Weight: 324.333 g/mol	logS: -2.31324	SlogP: 0.2194	Reactive groups: 1

Topological Properties
Globularity: 0.0293197	Sterimol/B1: 2.9158	Sterimol/B2: 3.31068	Sterimol/B3: 3.85338
Sterimol/B4: 5.64176	Sterimol/L: 21.398

Surface and Volume Properties
Accessible surface: 631.326	Positive charged surface: 422.38	Negative charged surface: 208.946	Volume: 300.75
Hydrophobic surface: 414.115	Hydrophilic surface: 217.211

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.