MMsINC Database Search


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MMsINC code: MMs02313097

Type: Neutral
Formula: C₁₅H₂₀N₂O₆

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(C(O)C)C(OC)=O

InChI:

InChI=1/C15H20N2O6/c1-10(18)13(14(20)22-2)17-12(19)8-16-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,13,18H,8-9H2,1-2H3,(H,16,21)(H,17,19)/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7038 kcal/mol

Physical Properties
Molecular Weight: 324.333 g/mol	logS: -2.31324	SlogP: 0.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0399744	Sterimol/B1: 2.43693	Sterimol/B2: 3.06796	Sterimol/B3: 4.24641
Sterimol/B4: 6.00859	Sterimol/L: 19.9444

Surface and Volume Properties
Accessible surface: 603.694	Positive charged surface: 414.14	Negative charged surface: 189.554	Volume: 298.875
Hydrophobic surface: 408.591	Hydrophilic surface: 195.103

Pharmacophoric Properties
Hydrogen bond donors: 3	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.