MMsINC Database Search


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MMsINC code: MMs02671950

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O(C(=O)c1ccc(cc1)CCCc1ccc(cc1)CCC(OC)=O)C

InChI:

InChI=1/C21H24O4/c1-24-20(22)15-12-18-8-6-16(7-9-18)4-3-5-17-10-13-19(14-11-17)21(23)25-2/h6-11,13-14H,3-5,12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.274 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -5.09825	SlogP: 3.75401	Reactive groups: 1

Topological Properties
Globularity: 0.0396502	Sterimol/B1: 3.57751	Sterimol/B2: 3.76531	Sterimol/B3: 3.89747
Sterimol/B4: 5.7544	Sterimol/L: 23.1579

Surface and Volume Properties
Accessible surface: 669.762	Positive charged surface: 467.271	Negative charged surface: 202.491	Volume: 347.625
Hydrophobic surface: 583.859	Hydrophilic surface: 85.903

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.