MMsINC Database Search


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MMsINC code: MMs01957864

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

O1c2cc(OCC(O)=O)c3c(OC(=O)C=C3CC)c2CCC1(C)C

InChI:

InChI=1/C18H20O6/c1-4-10-7-15(21)23-17-11-5-6-18(2,3)24-12(11)8-13(16(10)17)22-9-14(19)20/h7-8H,4-6,9H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.299 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -4.75328	SlogP: 2.96597	Reactive groups: 0

Topological Properties
Globularity: 0.066348	Sterimol/B1: 2.3941	Sterimol/B2: 4.39341	Sterimol/B3: 5.80002
Sterimol/B4: 6.90054	Sterimol/L: 13.762

Surface and Volume Properties
Accessible surface: 550.956	Positive charged surface: 363.559	Negative charged surface: 187.398	Volume: 305.375
Hydrophobic surface: 344.637	Hydrophilic surface: 206.319

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01957865
IBS-ZINC06623955