MMsINC Database Search


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MMsINC code: MMs03463996

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

OC1C2C(=C(CCC=C)C3(CC3)C1=C)C(=O)C(CC2)(C)C

InChI:

InChI=1/C19H26O2/c1-5-6-7-14-15-13(8-9-18(3,4)17(15)21)16(20)12(2)19(14)10-11-19/h5,13,16,20H,1-2,6-11H2,3-4H3/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8073 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -3.81752	SlogP: 3.9654	Reactive groups: 1

Topological Properties
Globularity: 0.165809	Sterimol/B1: 2.65385	Sterimol/B2: 3.29387	Sterimol/B3: 4.47358
Sterimol/B4: 8.41262	Sterimol/L: 12.041

Surface and Volume Properties
Accessible surface: 518.433	Positive charged surface: 326.253	Negative charged surface: 192.179	Volume: 306.5
Hydrophobic surface: 324.412	Hydrophilic surface: 194.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.