MMsINC Database Search


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MMsINC code: MMs02136079

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O=C1CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C

InChI:

InChI=1/C19H24O3/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/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9317 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -2.59434	SlogP: 3.2664	Reactive groups: 1

Topological Properties
Globularity: 0.178746	Sterimol/B1: 2.48593	Sterimol/B2: 3.27243	Sterimol/B3: 4.94372
Sterimol/B4: 5.60662	Sterimol/L: 13.4532

Surface and Volume Properties
Accessible surface: 472.077	Positive charged surface: 283.254	Negative charged surface: 188.823	Volume: 291.375
Hydrophobic surface: 332.546	Hydrophilic surface: 139.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.