MMsINC Database Search


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MMsINC code: MMs02184127

Type: Neutral
Formula: C₁₈H₂₈O₁₂

SMILES:

O(C(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(OCC)O)C(=O)C

InChI:

InChI=1/C18H28O12/c1-7-25-18(24)17(30-13(6)23)16(29-12(5)22)15(28-11(4)21)14(27-10(3)20)8-26-9(2)19/h14-18,24H,7-8H2,1-6H3/t14-,15+,16+,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.346 kcal/mol

Physical Properties
Molecular Weight: 436.41 g/mol	logS: -1.81623	SlogP: -0.3688	Reactive groups: 0

Topological Properties
Globularity: 0.281455	Sterimol/B1: 2.20788	Sterimol/B2: 4.78848	Sterimol/B3: 5.4006
Sterimol/B4: 8.94786	Sterimol/L: 15.8053

Surface and Volume Properties
Accessible surface: 674.792	Positive charged surface: 444.513	Negative charged surface: 230.28	Volume: 388
Hydrophobic surface: 510.809	Hydrophilic surface: 163.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.