MMsINC Database Search


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MMsINC code: MMs02479093

Type: Neutral
Formula: C₇H₁₃NO₅

SMILES:

OC1C(O)C2N(CC(O)C2O)C1O

InChI:

InChI=1/C7H13NO5/c9-2-1-8-3(4(2)10)5(11)6(12)7(8)13/h2-7,9-13H,1H2/t2-,3+,4+,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7875 kcal/mol

Physical Properties
Molecular Weight: 191.183 g/mol	logS: 1.34586	SlogP: -3.5538	Reactive groups: 0

Topological Properties
Globularity: 0.192864	Sterimol/B1: 2.51785	Sterimol/B2: 2.86272	Sterimol/B3: 3.34248
Sterimol/B4: 5.80017	Sterimol/L: 9.68627

Surface and Volume Properties
Accessible surface: 358.534	Positive charged surface: 260.137	Negative charged surface: 98.3962	Volume: 164
Hydrophobic surface: 117.055	Hydrophilic surface: 241.479

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.