MMsINC Database Search


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MMsINC code: MMs02257731

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(C(OCCCC)=O)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H22O3/c1-3-4-14-21-19(20)15(2)22-18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,15H,3-4,14H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0526 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.64122	SlogP: 4.4642	Reactive groups: 0

Topological Properties
Globularity: 0.0294679	Sterimol/B1: 2.51044	Sterimol/B2: 3.37681	Sterimol/B3: 4.85633
Sterimol/B4: 5.53719	Sterimol/L: 21.0571

Surface and Volume Properties
Accessible surface: 603.791	Positive charged surface: 367.997	Negative charged surface: 225.961	Volume: 310.375
Hydrophobic surface: 519.476	Hydrophilic surface: 84.315

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.