MMsINC Database Search


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MMsINC code: MMs03923153

Type: Neutral
Formula: C₁₅H₂₄O₃

SMILES:

Oc1ccc(cc1)C(O)C(CCCC)(CC)CO

InChI:

InChI=1/C15H24O3/c1-3-5-10-15(4-2,11-16)14(18)12-6-8-13(17)9-7-12/h6-9,14,16-18H,3-5,10-11H2,1-2H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.616 kcal/mol

Physical Properties
Molecular Weight: 252.354 g/mol	logS: -3.2576	SlogP: 3.1	Reactive groups: 0

Topological Properties
Globularity: 0.246692	Sterimol/B1: 2.46955	Sterimol/B2: 3.18517	Sterimol/B3: 5.12861
Sterimol/B4: 6.87807	Sterimol/L: 12.8301

Surface and Volume Properties
Accessible surface: 485.055	Positive charged surface: 337.512	Negative charged surface: 147.542	Volume: 264.5
Hydrophobic surface: 323.219	Hydrophilic surface: 161.836

Pharmacophoric Properties
Hydrogen bond donors: 3	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.