MMsINC Database Search


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MMsINC code: MMs03398866

Type: Neutral
Formula: C₁₈H₃₂O₃

SMILES:

O1CC1(CCCCCCCC(O)=O)CC\C=C\CCCC

InChI:

InChI=1/C18H32O3/c1-2-3-4-5-8-11-14-18(16-21-18)15-12-9-6-7-10-13-17(19)20/h5,8H,2-4,6-7,9-16H2,1H3,(H,19,20)/b8-5+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6789 kcal/mol

Physical Properties
Molecular Weight: 296.451 g/mol	logS: -4.99363	SlogP: 5.0973	Reactive groups: 1

Topological Properties
Globularity: 0.0234522	Sterimol/B1: 2.26862	Sterimol/B2: 2.76051	Sterimol/B3: 3.80186
Sterimol/B4: 6.58464	Sterimol/L: 23.9237

Surface and Volume Properties
Accessible surface: 669.431	Positive charged surface: 485.747	Negative charged surface: 183.684	Volume: 334.375
Hydrophobic surface: 512.419	Hydrophilic surface: 157.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03398867
PUBCHEM-ZINC05819787