MMsINC Database Search


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MMsINC code: MMs00469126

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

OC12C3C(CCC1(CCC2)C)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H28O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h12,15-16,21H,3-11H2,1-2H3/t15-,16-,17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.326 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -3.64916	SlogP: 4.0233	Reactive groups: 1

Topological Properties
Globularity: 0.301022	Sterimol/B1: 2.26924	Sterimol/B2: 3.71835	Sterimol/B3: 4.61641
Sterimol/B4: 6.45217	Sterimol/L: 13.0953

Surface and Volume Properties
Accessible surface: 475.08	Positive charged surface: 331.051	Negative charged surface: 144.029	Volume: 295.625
Hydrophobic surface: 370.532	Hydrophilic surface: 104.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.