MMsINC Database Search


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MMsINC code: MMs02452292

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

OC1CC2(C(C1)C1C(CC2)C2(C(=CC(=O)CC2)CC1)C)C

InChI:

InChI=1/C19H28O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h9,14-17,21H,3-8,10-11H2,1-2H3/t14-,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)=103.042 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -5.09097	SlogP: 3.8792	Reactive groups: 1

Topological Properties
Globularity: 0.190361	Sterimol/B1: 2.2139	Sterimol/B2: 3.96506	Sterimol/B3: 4.61775
Sterimol/B4: 5.86775	Sterimol/L: 13.5627

Surface and Volume Properties
Accessible surface: 480.571	Positive charged surface: 340.672	Negative charged surface: 139.898	Volume: 298
Hydrophobic surface: 360.135	Hydrophilic surface: 120.436

Pharmacophoric Properties
Hydrogen bond donors: 1	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.