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MMsINC code: MMs03463869

Type: Neutral
Formula: C₁₈H₂₈O₃

SMILES:

O=C1C=CC(CCCCCCCC(O)=O)C1C\C=C\CC

InChI:

InChI=1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3+/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9506 kcal/mol

Physical Properties
Molecular Weight: 292.419 g/mol	logS: -4.59581	SlogP: 4.5293	Reactive groups: 1

Topological Properties
Globularity: 0.0349072	Sterimol/B1: 2.54838	Sterimol/B2: 2.9628	Sterimol/B3: 4.23967
Sterimol/B4: 6.41488	Sterimol/L: 21.0598

Surface and Volume Properties
Accessible surface: 612.585	Positive charged surface: 435.772	Negative charged surface: 176.813	Volume: 317.75
Hydrophobic surface: 433.869	Hydrophilic surface: 178.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules

MMs03463870
PUBCHEM-ZINC05963483