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MMsINC code: MMs03033763

Type: Neutral
Formula: C₁₂H₁₉NO₆

SMILES:

O(C(=O)c1cc([nH]c1C)C(O)C(O)C(O)CO)CC

InChI:

InChI=1/C12H19NO6/c1-3-19-12(18)7-4-8(13-6(7)2)10(16)11(17)9(15)5-14/h4,9-11,13-17H,3,5H2,1-2H3/t9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3716 kcal/mol

Physical Properties
Molecular Weight: 273.285 g/mol	logS: -0.16675	SlogP: -0.65718	Reactive groups: 0

Topological Properties
Globularity: 0.0581919	Sterimol/B1: 2.04956	Sterimol/B2: 3.0846	Sterimol/B3: 3.82645
Sterimol/B4: 8.2674	Sterimol/L: 15.3446

Surface and Volume Properties
Accessible surface: 521.834	Positive charged surface: 360.498	Negative charged surface: 161.336	Volume: 251.25
Hydrophobic surface: 279.048	Hydrophilic surface: 242.786

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.