MMsINC Database Search


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MMsINC code: MMs00883277

Type: Neutral
Formula: C₁₈H₂₆O₃

SMILES:

O(C(=O)CCC(=O)c1ccc(cc1)CCCCCC)CC

InChI:

InChI=1/C18H26O3/c1-3-5-6-7-8-15-9-11-16(12-10-15)17(19)13-14-18(20)21-4-2/h9-12H,3-8,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.151 kcal/mol

Physical Properties
Molecular Weight: 290.403 g/mol	logS: -5.23903	SlogP: 4.33537	Reactive groups: 1

Topological Properties
Globularity: 0.0264702	Sterimol/B1: 2.48809	Sterimol/B2: 2.49547	Sterimol/B3: 4.53485
Sterimol/B4: 6.17033	Sterimol/L: 22.4126

Surface and Volume Properties
Accessible surface: 630.369	Positive charged surface: 446.883	Negative charged surface: 183.486	Volume: 315.375
Hydrophobic surface: 511.407	Hydrophilic surface: 118.962

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

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: no related molecules available.