MMsINC Database Search


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MMsINC code: MMs03587621

Type: Neutral
Formula: C₂₁H₃₃FO

SMILES:

FC1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C

InChI:

InChI=1/C21H33FO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.436 kcal/mol

Physical Properties
Molecular Weight: 320.492 g/mol	logS: -6.73018	SlogP: 5.9923	Reactive groups: 0

Topological Properties
Globularity: 0.126644	Sterimol/B1: 2.20124	Sterimol/B2: 3.52042	Sterimol/B3: 3.8227
Sterimol/B4: 6.35823	Sterimol/L: 14.9287

Surface and Volume Properties
Accessible surface: 516.217	Positive charged surface: 362.771	Negative charged surface: 153.446	Volume: 330
Hydrophobic surface: 426.376	Hydrophilic surface: 89.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.