MMsINC Database Search


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MMsINC code: MMs02497914

Type: Neutral
Formula: C₁₅H₂₂O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)CCC

InChI:

InChI=1/C15H22O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h4-7,11-19H,2-3,8H2,1H3/t11-,12+,13+,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8667 kcal/mol

Physical Properties
Molecular Weight: 298.335 g/mol	logS: -2.30167	SlogP: -0.18223	Reactive groups: 0

Topological Properties
Globularity: 0.0506923	Sterimol/B1: 3.07994	Sterimol/B2: 3.22428	Sterimol/B3: 4.56882
Sterimol/B4: 5.61635	Sterimol/L: 15.9566

Surface and Volume Properties
Accessible surface: 546.335	Positive charged surface: 397.05	Negative charged surface: 149.285	Volume: 282
Hydrophobic surface: 349.216	Hydrophilic surface: 197.119

Pharmacophoric Properties
Hydrogen bond donors: 4	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.