MMsINC Database Search


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MMsINC code: MMs02209222

Type: Neutral
Formula: C₁₄H₂₄O₆

SMILES:

O1C2C(OC1(C)C)C1OC(OC1OC2COCC)(C)C

InChI:

InChI=1/C14H24O6/c1-6-15-7-8-9-10(18-13(2,3)17-9)11-12(16-8)20-14(4,5)19-11/h8-12H,6-7H2,1-5H3/t8-,9-,10+,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4618 kcal/mol

Physical Properties
Molecular Weight: 288.34 g/mol	logS: -2.5216	SlogP: 1.4194	Reactive groups: 0

Topological Properties
Globularity: 0.135377	Sterimol/B1: 2.63016	Sterimol/B2: 3.25466	Sterimol/B3: 4.05896
Sterimol/B4: 8.86155	Sterimol/L: 14.3143

Surface and Volume Properties
Accessible surface: 548.459	Positive charged surface: 393.332	Negative charged surface: 155.127	Volume: 275.25
Hydrophobic surface: 381.577	Hydrophilic surface: 166.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.