MMsINC Database Search


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MMsINC code: MMs03137195

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

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

InChI:

InChI=1/C19H22O3/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/h7-9,13-14,17H,3-6,10H2,1-2H3/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)=108.285 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -3.01647	SlogP: 3.0424	Reactive groups: 1

Topological Properties
Globularity: 0.463136	Sterimol/B1: 3.59786	Sterimol/B2: 4.20895	Sterimol/B3: 4.77383
Sterimol/B4: 5.23007	Sterimol/L: 11.4346

Surface and Volume Properties
Accessible surface: 467.24	Positive charged surface: 281.494	Negative charged surface: 185.746	Volume: 288.25
Hydrophobic surface: 315.881	Hydrophilic surface: 151.359

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.