MMsINC Database Search


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MMsINC code: MMs02906801

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O(C(=O)CCCOc1cc(C)c(cc1)C(C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H26O4/c1-15(2)21-12-11-20(14-16(21)3)25-13-5-6-22(24)26-19-9-7-18(8-10-19)17(4)23/h7-12,14-15H,5-6,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.1 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -5.95	SlogP: 5.08562	Reactive groups: 0

Topological Properties
Globularity: 0.0276834	Sterimol/B1: 2.40196	Sterimol/B2: 3.35657	Sterimol/B3: 4.16083
Sterimol/B4: 6.14728	Sterimol/L: 22.5903

Surface and Volume Properties
Accessible surface: 685.841	Positive charged surface: 427.924	Negative charged surface: 257.917	Volume: 364
Hydrophobic surface: 563.948	Hydrophilic surface: 121.893

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

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.