MMsINC Database Search


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MMsINC code: MMs02573580

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O(CCCCCC)c1ccc(cc1)C(OCc1ccc(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9954 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -6.13345	SlogP: 5.57752	Reactive groups: 0

Topological Properties
Globularity: 0.02244	Sterimol/B1: 3.48993	Sterimol/B2: 3.61761	Sterimol/B3: 3.61796
Sterimol/B4: 8.01066	Sterimol/L: 21.269

Surface and Volume Properties
Accessible surface: 681.566	Positive charged surface: 457.731	Negative charged surface: 223.835	Volume: 348.375
Hydrophobic surface: 609.61	Hydrophilic surface: 71.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.