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MMsINC code: MMs02248566

Type: Neutral
Formula: C₁₈H₂₄O₇

SMILES:

O(C)c1c(OC)c(OC)ccc1/C(=C\CCC(O)=O)/CCCC(O)=O

InChI:

InChI=1/C18H24O7/c1-23-14-11-10-13(17(24-2)18(14)25-3)12(6-4-8-15(19)20)7-5-9-16(21)22/h6,10-11H,4-5,7-9H2,1-3H3,(H,19,20)(H,21,22)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6286 kcal/mol

Physical Properties
Molecular Weight: 352.383 g/mol	logS: -2.37302	SlogP: 3.2155	Reactive groups: 0

Topological Properties
Globularity: 0.224253	Sterimol/B1: 3.1762	Sterimol/B2: 4.35067	Sterimol/B3: 6.36823
Sterimol/B4: 7.03272	Sterimol/L: 16.2603

Surface and Volume Properties
Accessible surface: 622.064	Positive charged surface: 460.884	Negative charged surface: 161.181	Volume: 333.75
Hydrophobic surface: 403.995	Hydrophilic surface: 218.069

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02248567
NCID-ZINC01594187