MMsINC Database Search


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MMsINC code: MMs03149872

Type: Neutral
Formula: C₁₀H₁₉NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1NC(=O)CCC

InChI:

InChI=1/C10H19NO6/c1-2-3-6(13)11-10-9(16)8(15)7(14)5(4-12)17-10/h5,7-10,12,14-16H,2-4H2,1H3,(H,11,13)/t5-,7+,8+,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5042 kcal/mol

Physical Properties
Molecular Weight: 249.263 g/mol	logS: 0.15049	SlogP: -2.2974	Reactive groups: 0

Topological Properties
Globularity: 0.0762828	Sterimol/B1: 2.96158	Sterimol/B2: 3.42488	Sterimol/B3: 4.92768
Sterimol/B4: 5.34388	Sterimol/L: 13.7932

Surface and Volume Properties
Accessible surface: 474.693	Positive charged surface: 363.285	Negative charged surface: 111.408	Volume: 222.625
Hydrophobic surface: 243.436	Hydrophilic surface: 231.257

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.