MMsINC Database Search


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MMsINC code: MMs01728067

Type: Neutral
Formula: C₁₆H₂₄O₃

SMILES:

Oc1c(cc(cc1C(OC)=O)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C16H24O3/c1-15(2,3)10-8-11(14(18)19-7)13(17)12(9-10)16(4,5)6/h8-9,17H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.879 kcal/mol

Physical Properties
Molecular Weight: 264.365 g/mol	logS: -5.13037	SlogP: 3.7738	Reactive groups: 0

Topological Properties
Globularity: 0.144339	Sterimol/B1: 3.36469	Sterimol/B2: 3.62175	Sterimol/B3: 3.6873
Sterimol/B4: 7.9948	Sterimol/L: 12.484

Surface and Volume Properties
Accessible surface: 512.786	Positive charged surface: 368.706	Negative charged surface: 144.08	Volume: 278.375
Hydrophobic surface: 351.994	Hydrophilic surface: 160.792

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.