MMsINC Database Search


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MMsINC code: MMs03230407

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CCCC1)C(=O)C3)C

InChI:

InChI=1/C19H28O2/c1-18-9-4-3-5-15(18)16(20)11-12-13-6-7-17(21)19(13,2)10-8-14(12)18/h12-15H,3-11H2,1-2H3/t12-,13+,14-,15+,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.943 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -4.12735	SlogP: 4.1673	Reactive groups: 0

Topological Properties
Globularity: 0.157492	Sterimol/B1: 2.00191	Sterimol/B2: 4.0924	Sterimol/B3: 5.05886
Sterimol/B4: 5.58866	Sterimol/L: 13.451

Surface and Volume Properties
Accessible surface: 474.678	Positive charged surface: 330.188	Negative charged surface: 144.49	Volume: 293.5
Hydrophobic surface: 372.476	Hydrophilic surface: 102.202

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.