MMsINC Database Search


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MMsINC code: MMs02405326

Type: Neutral
Formula: C₁₉H₂₉FO₂

SMILES:

FC12C(CC(=O)CC1)CCC1C3CCC(O)(C)C3(CCC12)C

InChI:

InChI=1/C19H29FO2/c1-17-8-6-16-14(15(17)7-9-18(17,2)22)4-3-12-11-13(21)5-10-19(12,16)20/h12,14-16,22H,3-11H2,1-2H3/t12-,14+,15-,16+,17-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.064 kcal/mol

Physical Properties
Molecular Weight: 308.437 g/mol	logS: -3.03871	SlogP: 4.4711	Reactive groups: 0

Topological Properties
Globularity: 0.128881	Sterimol/B1: 2.08773	Sterimol/B2: 4.02815	Sterimol/B3: 4.51044
Sterimol/B4: 4.96226	Sterimol/L: 14.3962

Surface and Volume Properties
Accessible surface: 492.004	Positive charged surface: 347.361	Negative charged surface: 144.644	Volume: 306
Hydrophobic surface: 367.963	Hydrophilic surface: 124.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.