MMsINC Database Search


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MMsINC code: MMs02308180

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O1C(OCC1CCCCO)(C)c1ccccc1

InChI:

InChI=1/C14H20O3/c1-14(12-7-3-2-4-8-12)16-11-13(17-14)9-5-6-10-15/h2-4,7-8,13,15H,5-6,9-11H2,1H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2307 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.5785	SlogP: 2.7488	Reactive groups: 0

Topological Properties
Globularity: 0.0843058	Sterimol/B1: 2.22018	Sterimol/B2: 3.03578	Sterimol/B3: 5.09319
Sterimol/B4: 6.396	Sterimol/L: 15.2596

Surface and Volume Properties
Accessible surface: 497.399	Positive charged surface: 354.866	Negative charged surface: 142.533	Volume: 247
Hydrophobic surface: 415.98	Hydrophilic surface: 81.419

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.