MMsINC Database Search


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MMsINC code: MMs02596446

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

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

InChI:

InChI=1/C21H26O3/c1-4-6-15-23-21(22)20(5-2)24-19-13-11-18(12-14-19)17-9-7-16(3)8-10-17/h7-14,20H,4-6,15H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.141 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -6.31691	SlogP: 5.16272	Reactive groups: 0

Topological Properties
Globularity: 0.0480208	Sterimol/B1: 2.50825	Sterimol/B2: 3.15002	Sterimol/B3: 5.25194
Sterimol/B4: 5.99049	Sterimol/L: 21.7396

Surface and Volume Properties
Accessible surface: 649.247	Positive charged surface: 411.488	Negative charged surface: 227.369	Volume: 344
Hydrophobic surface: 565.507	Hydrophilic surface: 83.74

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.