MMsINC Database Search


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MMsINC code: MMs03786282

Type: Neutral
Formula: C₁₃H₁₇NO₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc(ccc1)C(=O)N

InChI:

InChI=1/C13H17NO7/c14-12(19)6-2-1-3-7(4-6)20-13-11(18)10(17)9(16)8(5-15)21-13/h1-4,8-11,13,15-18H,5H2,(H2,14,19)/t8-,9+,10+,11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.626 kcal/mol

Physical Properties
Molecular Weight: 299.279 g/mol	logS: -1.04943	SlogP: -2.0358	Reactive groups: 0

Topological Properties
Globularity: 0.137043	Sterimol/B1: 2.35228	Sterimol/B2: 4.83702	Sterimol/B3: 5.40238
Sterimol/B4: 5.59241	Sterimol/L: 14.1924

Surface and Volume Properties
Accessible surface: 498.198	Positive charged surface: 341.943	Negative charged surface: 156.255	Volume: 256.75
Hydrophobic surface: 222.748	Hydrophilic surface: 275.45

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.