MMsINC Database Search


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MMsINC code: MMs03796912

Type: Neutral
Formula: C₁₂H₁₉NO₈

SMILES:

O1C(C(O)C(O)CO)C(NC(=O)C)C(O)C=C1C(OC)=O

InChI:

InChI=1/C12H19NO8/c1-5(15)13-9-6(16)3-8(12(19)20-2)21-11(9)10(18)7(17)4-14/h3,6-7,9-11,14,16-18H,4H2,1-2H3,(H,13,15)/t6-,7+,9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4944 kcal/mol

Physical Properties
Molecular Weight: 305.283 g/mol	logS: -0.10955	SlogP: -2.9782	Reactive groups: 0

Topological Properties
Globularity: 0.081398	Sterimol/B1: 3.10775	Sterimol/B2: 3.75329	Sterimol/B3: 3.8084
Sterimol/B4: 8.23897	Sterimol/L: 14.3836

Surface and Volume Properties
Accessible surface: 521.732	Positive charged surface: 389.555	Negative charged surface: 132.176	Volume: 266.625
Hydrophobic surface: 291.893	Hydrophilic surface: 229.839

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.