MMsINC Database Search


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MMsINC code: MMs02420133

Type: Neutral
Formula: C₁₉H₂₈O₃

SMILES:

O(C(=O)CCCCCCCCCCC(=O)c1ccccc1)C

InChI:

InChI=1/C19H28O3/c1-22-19(21)16-12-7-5-3-2-4-6-11-15-18(20)17-13-9-8-10-14-17/h8-10,13-14H,2-7,11-12,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1736 kcal/mol

Physical Properties
Molecular Weight: 304.43 g/mol	logS: -5.35666	SlogP: 4.9433	Reactive groups: 1

Topological Properties
Globularity: 0.00887486	Sterimol/B1: 2.37576	Sterimol/B2: 2.37618	Sterimol/B3: 3.66374
Sterimol/B4: 4.38347	Sterimol/L: 24.8105

Surface and Volume Properties
Accessible surface: 658.88	Positive charged surface: 486.224	Negative charged surface: 172.656	Volume: 331.5
Hydrophobic surface: 581.447	Hydrophilic surface: 77.433

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: 0

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Ions/Tautomers related molecules: no related molecules available.