MMsINC Database Search


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MMsINC code: MMs01878864

Type: Neutral
Formula: C₁₅H₂₀O₇

SMILES:

O(CC(O)C(O)C(O)C(O)CO)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H20O7/c16-8-11(17)14(20)15(21)12(18)9-22-13(19)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-18,20-21H,8-9H2/b7-6+/t11-,12+,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.627 kcal/mol

Physical Properties
Molecular Weight: 312.318 g/mol	logS: -1.25973	SlogP: -1.3211	Reactive groups: 0

Topological Properties
Globularity: 0.023304	Sterimol/B1: 3.25603	Sterimol/B2: 3.32427	Sterimol/B3: 3.32716
Sterimol/B4: 4.7326	Sterimol/L: 20.4985

Surface and Volume Properties
Accessible surface: 582.128	Positive charged surface: 351.99	Negative charged surface: 230.138	Volume: 289.125
Hydrophobic surface: 360.614	Hydrophilic surface: 221.514

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.