MMsINC Database Search


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MMsINC code: MMs03262902

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(CCCCCC)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C19H22O3/c1-2-3-4-8-13-22-16-11-12-17(18(20)14-16)19(21)15-9-6-5-7-10-15/h5-7,9-12,14,20H,2-4,8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0979 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.22076	SlogP: 4.5823	Reactive groups: 0

Topological Properties
Globularity: 0.0410234	Sterimol/B1: 3.51206	Sterimol/B2: 3.5297	Sterimol/B3: 3.84942
Sterimol/B4: 4.90453	Sterimol/L: 20.4813

Surface and Volume Properties
Accessible surface: 605.143	Positive charged surface: 393.862	Negative charged surface: 211.281	Volume: 310.875
Hydrophobic surface: 503.511	Hydrophilic surface: 101.632

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.