MMsINC Database Search


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MMsINC code: MMs03537595

Type: Neutral
Formula: C₁₂H₁₈N₂O₇

SMILES:

O1C(CO)C(O)CC1N1C=CC(=O)N(CC(O)CO)C1=O

InChI:

InChI=1/C12H18N2O7/c15-5-7(17)4-14-10(19)1-2-13(12(14)20)11-3-8(18)9(6-16)21-11/h1-2,7-9,11,15-18H,3-6H2/t7-,8-,9+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8845 kcal/mol

Physical Properties
Molecular Weight: 302.283 g/mol	logS: 0.23511	SlogP: -2.4143	Reactive groups: 0

Topological Properties
Globularity: 0.108369	Sterimol/B1: 2.15121	Sterimol/B2: 2.31579	Sterimol/B3: 5.51171
Sterimol/B4: 6.24894	Sterimol/L: 15.2636

Surface and Volume Properties
Accessible surface: 513.082	Positive charged surface: 357.414	Negative charged surface: 155.667	Volume: 260
Hydrophobic surface: 257.876	Hydrophilic surface: 255.206

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.