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MMsINC code: MMs03398475

Type: Neutral
Formula: C₁₇H₂₀O₅

SMILES:

O(C)c1cc(cc(O)c1C(=O)\C=C\C=C\CCC)CC(O)=O

InChI:

InChI=1/C17H20O5/c1-3-4-5-6-7-8-13(18)17-14(19)9-12(11-16(20)21)10-15(17)22-2/h5-10,19H,3-4,11H2,1-2H3,(H,20,21)/b6-5+,8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3892 kcal/mol

Physical Properties
Molecular Weight: 304.342 g/mol	logS: -4.39888	SlogP: 3.12307	Reactive groups: 1

Topological Properties
Globularity: 0.0389132	Sterimol/B1: 2.6536	Sterimol/B2: 4.67268	Sterimol/B3: 4.77136
Sterimol/B4: 5.38123	Sterimol/L: 19.8158

Surface and Volume Properties
Accessible surface: 604.987	Positive charged surface: 413.176	Negative charged surface: 191.811	Volume: 299.375
Hydrophobic surface: 402.382	Hydrophilic surface: 202.605

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03398476
PUBCHEM-ZINC05819371