MMsINC Database Search


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MMsINC code: MMs03399481

Type: Ionized
Formula: C₁₈H₃₁O₃-

SMILES:

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

InChI:

InChI=1/C18H32O3/c1-2-3-4-10-13-16-17(21-16)14-11-8-6-5-7-9-12-15-18(19)20/h11,14,16-17H,2-10,12-13,15H2,1H3,(H,19,20)/p-1/b14-11-/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.86074 kcal/mol

Physical Properties
Molecular Weight: 295.443 g/mol	logS: -5.57393	SlogP: 3.761	Reactive groups: 1

Topological Properties
Globularity: 0.0311457	Sterimol/B1: 2.41342	Sterimol/B2: 3.34366	Sterimol/B3: 3.86206
Sterimol/B4: 7.30407	Sterimol/L: 22.6084

Surface and Volume Properties
Accessible surface: 668.093	Positive charged surface: 496.413	Negative charged surface: 171.68	Volume: 333
Hydrophobic surface: 517.544	Hydrophilic surface: 150.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03399480
PUBCHEM-ZINC05820497