MMsINC Database Search


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MMsINC code: MMs03764879

Type: Neutral
Formula: C₁₉H₂₉FO

SMILES:

FC1CC2C3C(CCC2(C)C1=O)C1(C(CC3)CCCC1)C

InChI:

InChI=1/C19H29FO/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20)17(19)21/h12-16H,3-11H2,1-2H3/t12-,13+,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)=131.088 kcal/mol

Physical Properties
Molecular Weight: 292.438 g/mol	logS: -6.95994	SlogP: 5.3562	Reactive groups: 0

Topological Properties
Globularity: 0.169464	Sterimol/B1: 2.04119	Sterimol/B2: 3.99846	Sterimol/B3: 4.96057
Sterimol/B4: 5.35928	Sterimol/L: 13.2287

Surface and Volume Properties
Accessible surface: 475.221	Positive charged surface: 331.825	Negative charged surface: 143.396	Volume: 294.875
Hydrophobic surface: 371.091	Hydrophilic surface: 104.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 7

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.