MMsINC Database Search


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MMsINC code: MMs02308191

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O1C(OCC1CCCCO)(Cc1ccccc1)C

InChI:

InChI=1/C15H22O3/c1-15(11-13-7-3-2-4-8-13)17-12-14(18-15)9-5-6-10-16/h2-4,7-8,14,16H,5-6,9-12H2,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6141 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -2.63997	SlogP: 2.52327	Reactive groups: 0

Topological Properties
Globularity: 0.0546522	Sterimol/B1: 2.39341	Sterimol/B2: 2.48773	Sterimol/B3: 4.45482
Sterimol/B4: 5.19694	Sterimol/L: 17.5038

Surface and Volume Properties
Accessible surface: 517.108	Positive charged surface: 371.037	Negative charged surface: 146.071	Volume: 263.5
Hydrophobic surface: 437.86	Hydrophilic surface: 79.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.