MMsINC Database Search


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MMsINC code: MMs02460969

Type: Neutral
Formula: C₁₀H₁₇NO₆

SMILES:

O1C(C(OC)=O)C(O)C(NC(=O)C)CC1OC

InChI:

InChI=1/C10H17NO6/c1-5(12)11-6-4-7(15-2)17-9(8(6)13)10(14)16-3/h6-9,13H,4H2,1-3H3,(H,11,12)/t6-,7+,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0391 kcal/mol

Physical Properties
Molecular Weight: 247.247 g/mol	logS: -0.49272	SlogP: -1.2136	Reactive groups: 0

Topological Properties
Globularity: 0.207736	Sterimol/B1: 2.23706	Sterimol/B2: 2.34646	Sterimol/B3: 5.16941
Sterimol/B4: 8.44151	Sterimol/L: 12.6243

Surface and Volume Properties
Accessible surface: 464.583	Positive charged surface: 352.154	Negative charged surface: 112.429	Volume: 223.75
Hydrophobic surface: 337.52	Hydrophilic surface: 127.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.