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MMsINC code: MMs03496063

Type: Neutral
Formula: C₁₅H₂₀O₇

SMILES:

O1C(C(O)=O)C(O)C(O)C(O)C1OCC(C)c1ccccc1

InChI:

InChI=1/C15H20O7/c1-8(9-5-3-2-4-6-9)7-21-15-12(18)10(16)11(17)13(22-15)14(19)20/h2-6,8,10-13,15-18H,7H2,1H3,(H,19,20)/t8-,10-,11-,12+,13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9525 kcal/mol

Physical Properties
Molecular Weight: 312.318 g/mol	logS: -1.32475	SlogP: -0.3011	Reactive groups: 0

Topological Properties
Globularity: 0.0759723	Sterimol/B1: 1.969	Sterimol/B2: 3.95488	Sterimol/B3: 5.21247
Sterimol/B4: 6.24325	Sterimol/L: 15.0899

Surface and Volume Properties
Accessible surface: 546.982	Positive charged surface: 351.348	Negative charged surface: 195.634	Volume: 282.25
Hydrophobic surface: 316.782	Hydrophilic surface: 230.2

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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

MMs03496064
PUBCHEM-ZINC06020894