MMsINC Database Search


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MMsINC code: MMs02345141

Type: Neutral
Formula: C₁₅H₂₄O₆

SMILES:

O1C2C(OC1(C)C)C1OC(OC1C1OC(OC12)(C)C)(C)C

InChI:

InChI=1/C15H24O6/c1-13(2)16-7-8(17-13)10-12(21-15(5,6)19-10)11-9(7)18-14(3,4)20-11/h7-12H,1-6H3/t7-,8-,9+,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.949 kcal/mol

Physical Properties
Molecular Weight: 300.351 g/mol	logS: -3.17288	SlogP: 1.5603	Reactive groups: 0

Topological Properties
Globularity: 0.228186	Sterimol/B1: 2.42731	Sterimol/B2: 2.66745	Sterimol/B3: 4.83899
Sterimol/B4: 8.73668	Sterimol/L: 12.3785

Surface and Volume Properties
Accessible surface: 533.122	Positive charged surface: 354.45	Negative charged surface: 178.672	Volume: 281.375
Hydrophobic surface: 343.14	Hydrophilic surface: 189.982

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

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.