MMsINC Database Search


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MMsINC code: MMs02864906

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(C)c1ccc(cc1)C(OC(CCCC)CC)=O

InChI:

InChI=1/C15H22O3/c1-4-6-7-13(5-2)18-15(16)12-8-10-14(17-3)11-9-12/h8-11,13H,4-7H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2907 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.90539	SlogP: 3.8208	Reactive groups: 0

Topological Properties
Globularity: 0.0914259	Sterimol/B1: 2.21498	Sterimol/B2: 3.05345	Sterimol/B3: 4.10805
Sterimol/B4: 9.29483	Sterimol/L: 14.8227

Surface and Volume Properties
Accessible surface: 526.822	Positive charged surface: 381.879	Negative charged surface: 144.943	Volume: 268.125
Hydrophobic surface: 457.66	Hydrophilic surface: 69.162

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.