MMsINC Database Search


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MMsINC code: MMs02453580

Type: Neutral
Formula: C₁₅H₂₃NO₈

SMILES:

O1C2C(OC(OC2)(C)C)C(OC(=O)C)C(NC(=O)C)C1OC(=O)C

InChI:

InChI=1/C15H23NO8/c1-7(17)16-11-13(21-8(2)18)12-10(6-20-15(4,5)24-12)23-14(11)22-9(3)19/h10-14H,6H2,1-5H3,(H,16,17)/t10-,11+,12+,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0891 kcal/mol

Physical Properties
Molecular Weight: 345.348 g/mol	logS: -1.91824	SlogP: -0.1377	Reactive groups: 0

Topological Properties
Globularity: 0.31127	Sterimol/B1: 2.15043	Sterimol/B2: 3.83458	Sterimol/B3: 5.93483
Sterimol/B4: 8.23262	Sterimol/L: 12.8939

Surface and Volume Properties
Accessible surface: 547.022	Positive charged surface: 362.032	Negative charged surface: 184.99	Volume: 309.125
Hydrophobic surface: 396.647	Hydrophilic surface: 150.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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.