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MMsINC code: MMs03926694

Type: Neutral
Formula: C₁₂H₁₈O₄

SMILES:

OC1CC(=O)C(=C1)CCCCCCC(O)=O

InChI:

InChI=1/C12H18O4/c13-10-7-9(11(14)8-10)5-3-1-2-4-6-12(15)16/h7,10,13H,1-6,8H2,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.700793 kcal/mol

Physical Properties
Molecular Weight: 226.272 g/mol	logS: -1.77263	SlogP: 1.6717	Reactive groups: 1

Topological Properties
Globularity: 0.0554403	Sterimol/B1: 2.50322	Sterimol/B2: 3.37098	Sterimol/B3: 4.36064
Sterimol/B4: 4.48248	Sterimol/L: 16.3421

Surface and Volume Properties
Accessible surface: 484.076	Positive charged surface: 336.435	Negative charged surface: 147.641	Volume: 225.125
Hydrophobic surface: 279.569	Hydrophilic surface: 204.507

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03926695
SIAL-ZINC04977726