MMsINC Database Search


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MMsINC code: MMs03291870

Type: Ionized
Formula: C₁₈H₃₁O₃-

SMILES:

O1C(CCCCCCCC(=O)[O-])C1C\C=C\CCCCC

InChI:

InChI=1/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/p-1/b10-7+/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1615 kcal/mol

Physical Properties
Molecular Weight: 295.443 g/mol	logS: -5.25408	SlogP: 3.761	Reactive groups: 1

Topological Properties
Globularity: 0.0207014	Sterimol/B1: 2.56515	Sterimol/B2: 2.63687	Sterimol/B3: 3.6938
Sterimol/B4: 8.03146	Sterimol/L: 23.6551

Surface and Volume Properties
Accessible surface: 687.968	Positive charged surface: 505.821	Negative charged surface: 182.147	Volume: 334.125
Hydrophobic surface: 532.534	Hydrophilic surface: 155.434

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:

MMs03291869
PUBCHEM-ZINC05510518