MMsINC Database Search


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MMsINC code: MMs03789043

Type: Neutral
Formula: C₁₄H₂₁NO₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCc1c[nH+]c(C)c([O-])c1CO

InChI:

InChI=1/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3/t9-,11+,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0215 kcal/mol

Physical Properties
Molecular Weight: 331.321 g/mol	logS: 0.43649	SlogP: -1.70548	Reactive groups: 0

Topological Properties
Globularity: 0.0748134	Sterimol/B1: 2.65675	Sterimol/B2: 3.32564	Sterimol/B3: 4.12236
Sterimol/B4: 6.62851	Sterimol/L: 14.9247

Surface and Volume Properties
Accessible surface: 559.477	Positive charged surface: 414.239	Negative charged surface: 145.238	Volume: 289.125
Hydrophobic surface: 257.828	Hydrophilic surface: 301.649

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 1	Basic groups: 1
Chiral centers: 5

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.