MMsINC Database Search


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MMsINC code: MMs00594919

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

Oc1c2c(ccc1C(C)(C)C)C(=O)C(=CC2=O)C(C)(C)C

InChI:

InChI=1/C18H22O3/c1-17(2,3)11-8-7-10-14(16(11)21)13(19)9-12(15(10)20)18(4,5)6/h7-9,21H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.292 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -5.55615	SlogP: 4.0412	Reactive groups: 1

Topological Properties
Globularity: 0.066129	Sterimol/B1: 2.92037	Sterimol/B2: 3.60931	Sterimol/B3: 3.68369
Sterimol/B4: 5.97659	Sterimol/L: 14.6884

Surface and Volume Properties
Accessible surface: 503.925	Positive charged surface: 322.045	Negative charged surface: 181.88	Volume: 290.75
Hydrophobic surface: 329.454	Hydrophilic surface: 174.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.