MMsINC Database Search


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MMsINC code: MMs03130481

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

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

InChI:

InChI=1/C19H26O3/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/h11,13-14,17H,3-10H2,1-2H3/t11-,13+,14-,17-,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.918 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -2.67688	SlogP: 3.3463	Reactive groups: 0

Topological Properties
Globularity: 0.16815	Sterimol/B1: 2.08546	Sterimol/B2: 3.87347	Sterimol/B3: 5.02765
Sterimol/B4: 5.23412	Sterimol/L: 13.2648

Surface and Volume Properties
Accessible surface: 477.999	Positive charged surface: 313.426	Negative charged surface: 164.573	Volume: 296.25
Hydrophobic surface: 345.939	Hydrophilic surface: 132.06

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