MMsINC Database Search


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MMsINC code: MMs02398626

Type: Neutral
Formula: C₁₉H₂₅FO₂

SMILES:

FC1CC2C3C(CCC2(C)C1=O)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H25FO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h9,13-16H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.254 kcal/mol

Physical Properties
Molecular Weight: 304.405 g/mol	logS: -4.80003	SlogP: 4.4553	Reactive groups: 1

Topological Properties
Globularity: 0.154087	Sterimol/B1: 1.97551	Sterimol/B2: 3.73588	Sterimol/B3: 5.06392
Sterimol/B4: 5.32832	Sterimol/L: 13.6828

Surface and Volume Properties
Accessible surface: 483.495	Positive charged surface: 295.556	Negative charged surface: 187.939	Volume: 294.875
Hydrophobic surface: 330.329	Hydrophilic surface: 153.166

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.