MMsINC Database Search


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MMsINC code: MMs02596447

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(C(CC)C(OCC(C)C)=O)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H26O3/c1-5-20(21(22)23-14-15(2)3)24-19-12-10-18(11-13-19)17-8-6-16(4)7-9-17/h6-13,15,20H,5,14H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.892 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -6.00346	SlogP: 5.01862	Reactive groups: 0

Topological Properties
Globularity: 0.0552818	Sterimol/B1: 2.55639	Sterimol/B2: 4.05504	Sterimol/B3: 4.77908
Sterimol/B4: 6.82393	Sterimol/L: 20.4498

Surface and Volume Properties
Accessible surface: 632.426	Positive charged surface: 388.529	Negative charged surface: 234.357	Volume: 343.25
Hydrophobic surface: 531.417	Hydrophilic surface: 101.009

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: 1

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Ions/Tautomers related molecules: no related molecules available.