MMsINC Database Search


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MMsINC code: MMs02184126

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)=96.6991 kcal/mol

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

Topological Properties
Globularity: 0.288409	Sterimol/B1: 2.55571	Sterimol/B2: 4.56015	Sterimol/B3: 5.67093
Sterimol/B4: 8.62168	Sterimol/L: 16.1722

Surface and Volume Properties
Accessible surface: 678.745	Positive charged surface: 438.397	Negative charged surface: 240.349	Volume: 388.25
Hydrophobic surface: 509.16	Hydrophilic surface: 169.585

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.