MMsINC Database Search


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MMsINC code: MMs02379575

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

OC1(CC(=O)C)C(=CC(=CC1=O)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C17H26O3/c1-11(18)10-17(20)13(16(5,6)7)8-12(9-14(17)19)15(2,3)4/h8-9,20H,10H2,1-7H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.886 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -4.53913	SlogP: 3.2243	Reactive groups: 1

Topological Properties
Globularity: 0.279862	Sterimol/B1: 2.51401	Sterimol/B2: 2.54227	Sterimol/B3: 5.99991
Sterimol/B4: 7.82266	Sterimol/L: 11.4317

Surface and Volume Properties
Accessible surface: 493.603	Positive charged surface: 324.971	Negative charged surface: 168.632	Volume: 291.875
Hydrophobic surface: 328.247	Hydrophilic surface: 165.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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.