MMsINC Database Search


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MMsINC code: MMs02396951

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

OC1CC2=CCC3C4CC(=O)CC4(CCC3C2(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/h3,13,15-17,20H,4-11H2,1-2H3/t13-,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)=104.155 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -4.13782	SlogP: 3.8792	Reactive groups: 0

Topological Properties
Globularity: 0.124942	Sterimol/B1: 2.03274	Sterimol/B2: 3.45106	Sterimol/B3: 4.88711
Sterimol/B4: 5.25778	Sterimol/L: 14.782

Surface and Volume Properties
Accessible surface: 488.183	Positive charged surface: 342.803	Negative charged surface: 145.379	Volume: 296.5
Hydrophobic surface: 347.268	Hydrophilic surface: 140.915

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.