MMsINC Database Search


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MMsINC code: MMs02852401

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

OC(CC(O)(CC)CC)(CC)c1ccccc1

InChI:

InChI=1/C15H24O2/c1-4-14(16,5-2)12-15(17,6-3)13-10-8-7-9-11-13/h7-11,16-17H,4-6,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5483 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -2.74207	SlogP: 3.5369	Reactive groups: 0

Topological Properties
Globularity: 0.167459	Sterimol/B1: 2.28549	Sterimol/B2: 3.58825	Sterimol/B3: 3.8582
Sterimol/B4: 6.86532	Sterimol/L: 12.7328

Surface and Volume Properties
Accessible surface: 462.728	Positive charged surface: 309.201	Negative charged surface: 153.527	Volume: 256.75
Hydrophobic surface: 360.308	Hydrophilic surface: 102.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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.