MMsINC Database Search


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MMsINC code: MMs02389991

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1657 kcal/mol

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

Topological Properties
Globularity: 0.20644	Sterimol/B1: 3.25128	Sterimol/B2: 3.30875	Sterimol/B3: 3.80087
Sterimol/B4: 3.9582	Sterimol/L: 11.9231

Surface and Volume Properties
Accessible surface: 375.399	Positive charged surface: 288.047	Negative charged surface: 87.3523	Volume: 172
Hydrophobic surface: 124.929	Hydrophilic surface: 250.47

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.