MMsINC Database Search


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MMsINC code: MMs03769353

Type: Neutral
Formula: C₁₉H₂₃FO₂

SMILES:

FCC1(O)CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C

InChI:

InChI=1/C19H23FO2/c1-18-8-6-15-14-5-3-13(21)10-12(14)2-4-16(15)17(18)7-9-19(18,22)11-20/h6,8,10,16-17,22H,2-5,7,9,11H2,1H3/t16-,17+,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.844 kcal/mol

Physical Properties
Molecular Weight: 302.389 g/mol	logS: -3.16711	SlogP: 3.669	Reactive groups: 1

Topological Properties
Globularity: 0.169443	Sterimol/B1: 2.49411	Sterimol/B2: 3.3691	Sterimol/B3: 5.45033
Sterimol/B4: 6.221	Sterimol/L: 13.5257

Surface and Volume Properties
Accessible surface: 486.873	Positive charged surface: 320.47	Negative charged surface: 166.403	Volume: 289.625
Hydrophobic surface: 358.73	Hydrophilic surface: 128.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.