MMsINC Database Search


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MMsINC code: MMs03247601

Type: Neutral
Formula: C₁₆H₂₀O₃

SMILES:

OC(CO)(C)c1cc2c(cc(cc2)C(O)(C)C)cc1

InChI:

InChI=1/C16H20O3/c1-15(2,18)13-6-4-12-9-14(16(3,19)10-17)7-5-11(12)8-13/h4-9,17-19H,10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7218 kcal/mol

Physical Properties
Molecular Weight: 260.333 g/mol	logS: -3.58389	SlogP: 2.89	Reactive groups: 0

Topological Properties
Globularity: 0.062509	Sterimol/B1: 2.8135	Sterimol/B2: 3.32133	Sterimol/B3: 4.06629
Sterimol/B4: 4.98706	Sterimol/L: 15.2909

Surface and Volume Properties
Accessible surface: 502.41	Positive charged surface: 316.223	Negative charged surface: 174.075	Volume: 265.125
Hydrophobic surface: 326.727	Hydrophilic surface: 175.683

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.