MMsINC Database Search


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MMsINC code: MMs02486198

Type: Neutral
Formula: C₂₁H₃₂O₃

SMILES:

O(C(=O)CCCCCCCCC(C)c1ccc(cc1)C(=O)CC)C

InChI:

InChI=1/C21H32O3/c1-4-20(22)19-15-13-18(14-16-19)17(2)11-9-7-5-6-8-10-12-21(23)24-3/h13-17H,4-12H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3905 kcal/mol

Physical Properties
Molecular Weight: 332.484 g/mol	logS: -6.3458	SlogP: 5.6766	Reactive groups: 1

Topological Properties
Globularity: 0.0233275	Sterimol/B1: 2.22099	Sterimol/B2: 3.57595	Sterimol/B3: 3.74362
Sterimol/B4: 7.04432	Sterimol/L: 24.8851

Surface and Volume Properties
Accessible surface: 701.292	Positive charged surface: 522.978	Negative charged surface: 178.314	Volume: 368.125
Hydrophobic surface: 584.593	Hydrophilic surface: 116.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.