MMsINC Database Search


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MMsINC code: MMs02392520

Type: Neutral
Formula: C₁₉H₂₈O₃

SMILES:

OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1=O)C

InChI:

InChI=1/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13-,14+,17+,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.322 kcal/mol

Physical Properties
Molecular Weight: 304.43 g/mol	logS: -2.78269	SlogP: 3.1381	Reactive groups: 0

Topological Properties
Globularity: 0.161913	Sterimol/B1: 2.47309	Sterimol/B2: 2.59559	Sterimol/B3: 4.67123
Sterimol/B4: 6.10445	Sterimol/L: 13.8893

Surface and Volume Properties
Accessible surface: 489.543	Positive charged surface: 338.59	Negative charged surface: 150.953	Volume: 301.875
Hydrophobic surface: 346.297	Hydrophilic surface: 143.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.