MMsINC Database Search


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MMsINC code: MMs03750957

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O=C1C2CC(=O)CCC2(C2C(C3CCCC3(CC2)C)C1)C

InChI:

InChI=1/C19H28O2/c1-18-7-3-4-14(18)13-11-17(21)16-10-12(20)5-9-19(16,2)15(13)6-8-18/h13-16H,3-11H2,1-2H3/t13-,14+,15+,16-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.241 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -5.38115	SlogP: 4.1673	Reactive groups: 0

Topological Properties
Globularity: 0.258854	Sterimol/B1: 2.77777	Sterimol/B2: 3.2763	Sterimol/B3: 5.54388
Sterimol/B4: 5.86015	Sterimol/L: 12.4243

Surface and Volume Properties
Accessible surface: 471.973	Positive charged surface: 319.281	Negative charged surface: 152.691	Volume: 296.5
Hydrophobic surface: 361.132	Hydrophilic surface: 110.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.