MMsINC Database Search


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MMsINC code: MMs03147687

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O(C)C=1CC2=C(C3C(C4CCC(O)C4(CC3)C)CC2)CC=1

InChI:

InChI=1/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16+,17+,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5276 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -3.50969	SlogP: 4.2043	Reactive groups: 0

Topological Properties
Globularity: 0.0947522	Sterimol/B1: 2.13254	Sterimol/B2: 3.921	Sterimol/B3: 4.70064
Sterimol/B4: 5.38509	Sterimol/L: 15.7355

Surface and Volume Properties
Accessible surface: 513.423	Positive charged surface: 421.935	Negative charged surface: 91.4884	Volume: 300.625
Hydrophobic surface: 433.422	Hydrophilic surface: 80.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.