MMsINC Database Search


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MMsINC code: MMs02400921

Type: Neutral
Formula: C₁₉H₂₇FO₂

SMILES:

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

InChI:

InChI=1/C19H27FO2/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/h3,12-16,21H,4-10H2,1-2H3/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)=128.69 kcal/mol

Physical Properties
Molecular Weight: 306.421 g/mol	logS: -3.95269	SlogP: 4.2471	Reactive groups: 0

Topological Properties
Globularity: 0.158977	Sterimol/B1: 2.45199	Sterimol/B2: 2.77953	Sterimol/B3: 5.12864
Sterimol/B4: 5.80572	Sterimol/L: 13.9631

Surface and Volume Properties
Accessible surface: 489.865	Positive charged surface: 328.378	Negative charged surface: 161.487	Volume: 300.25
Hydrophobic surface: 322.345	Hydrophilic surface: 167.52

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.