MMsINC Database Search


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MMsINC code: MMs03446121

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

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

InChI:

InChI=1/C21H26O3/c1-4-15(2)16(3)12-13-24-18-10-11-19(20(22)14-18)21(23)17-8-6-5-7-9-17/h5-11,14-16,22H,4,12-13H2,1-3H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2411 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -6.2512	SlogP: 5.0743	Reactive groups: 0

Topological Properties
Globularity: 0.03931	Sterimol/B1: 3.20743	Sterimol/B2: 3.40085	Sterimol/B3: 4.02306
Sterimol/B4: 5.12065	Sterimol/L: 20.4922

Surface and Volume Properties
Accessible surface: 635.522	Positive charged surface: 395.828	Negative charged surface: 239.694	Volume: 343.75
Hydrophobic surface: 496.3	Hydrophilic surface: 139.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.