MMsINC Database Search


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MMsINC code: MMs03706530

Type: Ionized
Formula: C₁₈H₃₁O₄-

SMILES:

O1C(CCCCC)C1\C=C\C(O)CCCCCCCC(=O)[O-]

InChI:

InChI=1/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/p-1/b14-13+/t15-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.70547 kcal/mol

Physical Properties
Molecular Weight: 311.442 g/mol	logS: -4.54912	SlogP: 2.7318	Reactive groups: 1

Topological Properties
Globularity: 0.0276843	Sterimol/B1: 2.20787	Sterimol/B2: 2.90005	Sterimol/B3: 3.19728
Sterimol/B4: 10.4935	Sterimol/L: 19.0718

Surface and Volume Properties
Accessible surface: 686.921	Positive charged surface: 498.399	Negative charged surface: 188.522	Volume: 339.125
Hydrophobic surface: 497.469	Hydrophilic surface: 189.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03706529
PUBCHEM-ZINC06397371