MMsINC Database Search


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MMsINC code: MMs02212595

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

OC(=O)C(C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C15H20O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9637 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -4.5655	SlogP: 3.9224	Reactive groups: 0

Topological Properties
Globularity: 0.099569	Sterimol/B1: 2.44166	Sterimol/B2: 2.48963	Sterimol/B3: 4.79548
Sterimol/B4: 4.99893	Sterimol/L: 14.5477

Surface and Volume Properties
Accessible surface: 469.213	Positive charged surface: 328.073	Negative charged surface: 141.14	Volume: 243.75
Hydrophobic surface: 363.403	Hydrophilic surface: 105.81

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02212596
NCID-ZINC00000361