MMsINC Database Search


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MMsINC code: MMs03420345

Type: Neutral
Formula: C₁₄H₂₀NO₉-

SMILES:

O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C([NH-])C1OC(=O)C

InChI:

InChI=1/C14H20NO9/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19/h10-15H,5H2,1-4H3/q-1/t10-,11+,12+,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8182 kcal/mol

Physical Properties
Molecular Weight: 346.312 g/mol	logS: -1.14062	SlogP: -0.6476	Reactive groups: 0

Topological Properties
Globularity: 0.199044	Sterimol/B1: 2.65533	Sterimol/B2: 4.11803	Sterimol/B3: 5.79861
Sterimol/B4: 8.36841	Sterimol/L: 15.1798

Surface and Volume Properties
Accessible surface: 605.922	Positive charged surface: 386.172	Negative charged surface: 219.751	Volume: 300.625
Hydrophobic surface: 422.866	Hydrophilic surface: 183.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 1	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.