MMsINC Database Search


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MMsINC code: MMs02808397

Type: Neutral
Formula: C₁₆H₂₄O₃

SMILES:

O(C(C(OCC)=O)(C)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H24O3/c1-7-18-14(17)16(5,6)19-13-10-8-12(9-11-13)15(2,3)4/h8-11H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.411 kcal/mol

Physical Properties
Molecular Weight: 264.365 g/mol	logS: -4.84464	SlogP: 3.7046	Reactive groups: 0

Topological Properties
Globularity: 0.0943018	Sterimol/B1: 2.473	Sterimol/B2: 3.3599	Sterimol/B3: 3.53515
Sterimol/B4: 7.45165	Sterimol/L: 14.4851

Surface and Volume Properties
Accessible surface: 529.28	Positive charged surface: 360.511	Negative charged surface: 168.769	Volume: 280.125
Hydrophobic surface: 395.068	Hydrophilic surface: 134.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.