MMsINC Database Search


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MMsINC code: MMs03377448

Type: Neutral
Formula: C₁₄H₂₅NO₈

SMILES:

O1C(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C(O)C1OC

InChI:

InChI=1/C14H25NO8/c1-5-8(11(19)13(21)14(22-2)23-5)15-7-3-6(4-16)9(17)12(20)10(7)18/h3,5,7-21H,4H2,1-2H3/t5-,7-,8-,9-,10+,11+,12+,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.504 kcal/mol

Physical Properties
Molecular Weight: 335.353 g/mol	logS: 0.55145	SlogP: -3.5588	Reactive groups: 0

Topological Properties
Globularity: 0.0678862	Sterimol/B1: 2.41005	Sterimol/B2: 2.78179	Sterimol/B3: 4.43352
Sterimol/B4: 7.53967	Sterimol/L: 14.898

Surface and Volume Properties
Accessible surface: 545.411	Positive charged surface: 435.76	Negative charged surface: 109.651	Volume: 300
Hydrophobic surface: 252.519	Hydrophilic surface: 292.892

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 9

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.