MMsINC Database Search


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MMsINC code: MMs02216950

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O1c2c(cc(cc2)CCC(O)(C)C)CCC1(C)C

InChI:

InChI=1/C16H24O2/c1-15(2,17)9-7-12-5-6-14-13(11-12)8-10-16(3,4)18-14/h5-6,11,17H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.92 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -3.164	SlogP: 3.49364	Reactive groups: 0

Topological Properties
Globularity: 0.0796214	Sterimol/B1: 3.55671	Sterimol/B2: 3.66741	Sterimol/B3: 3.87058
Sterimol/B4: 4.16883	Sterimol/L: 15.3566

Surface and Volume Properties
Accessible surface: 511.966	Positive charged surface: 353.278	Negative charged surface: 158.688	Volume: 268.125
Hydrophobic surface: 393.556	Hydrophilic surface: 118.41

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

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.