MMsINC Database Search


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MMsINC code: MMs00016621

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/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)=87.1435 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -1.08721	SlogP: -0.6534	Reactive groups: 0

Topological Properties
Globularity: 0.0591017	Sterimol/B1: 2.47815	Sterimol/B2: 3.52228	Sterimol/B3: 3.8868
Sterimol/B4: 6.68198	Sterimol/L: 15.0962

Surface and Volume Properties
Accessible surface: 513.764	Positive charged surface: 339.91	Negative charged surface: 168.01	Volume: 261
Hydrophobic surface: 294.744	Hydrophilic surface: 219.02

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.