MMsINC Database Search


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MMsINC code: MMs02164070

Type: Neutral
Formula: C₁₈H₃₀O₅

SMILES:

O=C1C(CCCCCCCCCC1CCC(O)=O)CCC(O)=O

InChI:

InChI=1/C18H30O5/c19-16(20)12-10-14-8-6-4-2-1-3-5-7-9-15(18(14)23)11-13-17(21)22/h14-15H,1-13H2,(H,19,20)(H,21,22)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.024 kcal/mol

Physical Properties
Molecular Weight: 326.433 g/mol	logS: -3.75283	SlogP: 4.042	Reactive groups: 0

Topological Properties
Globularity: 0.234308	Sterimol/B1: 4.04202	Sterimol/B2: 4.324	Sterimol/B3: 4.32656
Sterimol/B4: 7.65223	Sterimol/L: 14.2508

Surface and Volume Properties
Accessible surface: 547.82	Positive charged surface: 365.089	Negative charged surface: 182.732	Volume: 324.25
Hydrophobic surface: 336.567	Hydrophilic surface: 211.253

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02164071
MAYBRIDGE-ZINC04300819