MMsINC Database Search


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MMsINC code: MMs03400732

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(CCC(CCCC)C)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H26O3/c1-3-4-8-16(2)13-14-24-18-11-12-19(20(22)15-18)21(23)17-9-6-5-7-10-17/h5-7,9-12,15-16,22H,3-4,8,13-14H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -6.2512	SlogP: 5.2184	Reactive groups: 0

Topological Properties
Globularity: 0.0418616	Sterimol/B1: 3.25231	Sterimol/B2: 3.2605	Sterimol/B3: 4.37963
Sterimol/B4: 5.20662	Sterimol/L: 21.6481

Surface and Volume Properties
Accessible surface: 646.341	Positive charged surface: 418.965	Negative charged surface: 227.376	Volume: 342.375
Hydrophobic surface: 524.05	Hydrophilic surface: 122.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.