MMsINC Database Search


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MMsINC code: MMs02443915

Type: Neutral
Formula: C₈H₁₃NO₆

SMILES:

O1C(OC)C(O)C2NC(OC2C1CO)=O

InChI:

InChI=1/C8H13NO6/c1-13-7-5(11)4-6(3(2-10)14-7)15-8(12)9-4/h3-7,10-11H,2H2,1H3,(H,9,12)/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)=69.7787 kcal/mol

Physical Properties
Molecular Weight: 219.193 g/mol	logS: 0.10146	SlogP: -1.8121	Reactive groups: 0

Topological Properties
Globularity: 0.163769	Sterimol/B1: 2.97954	Sterimol/B2: 3.26804	Sterimol/B3: 3.66295
Sterimol/B4: 5.61256	Sterimol/L: 12.1967

Surface and Volume Properties
Accessible surface: 385.274	Positive charged surface: 296.049	Negative charged surface: 89.2251	Volume: 180
Hydrophobic surface: 178.154	Hydrophilic surface: 207.12

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.