MMsINC Database Search


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MMsINC code: MMs02389988

Type: Neutral
Formula: C₇H₁₃NO₆

SMILES:

O1C(CO)C(O)C(O)C(NC=O)C1O

InChI:

InChI=1/C7H13NO6/c9-1-3-5(11)6(12)4(8-2-10)7(13)14-3/h2-7,9,11-13H,1H2,(H,8,10)/t3-,4+,5+,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0744 kcal/mol

Physical Properties
Molecular Weight: 207.182 g/mol	logS: 0.97856	SlogP: -3.4677	Reactive groups: 0

Topological Properties
Globularity: 0.273059	Sterimol/B1: 3.33337	Sterimol/B2: 3.64758	Sterimol/B3: 4.01456
Sterimol/B4: 5.19549	Sterimol/L: 11.358

Surface and Volume Properties
Accessible surface: 373.331	Positive charged surface: 289.035	Negative charged surface: 84.2955	Volume: 174
Hydrophobic surface: 131.997	Hydrophilic surface: 241.334

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.