MMsINC Database Search


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MMsINC code: MMs02425911

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

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

InChI:

InChI=1/C19H26O2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(21)19(14,2)11-15(20)17(13)18/h3-4,12-14,17H,5-11H2,1-2H3/t12-,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)=101.224 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -3.58993	SlogP: 3.9433	Reactive groups: 0

Topological Properties
Globularity: 0.153146	Sterimol/B1: 1.969	Sterimol/B2: 4.06847	Sterimol/B3: 4.83447
Sterimol/B4: 5.32428	Sterimol/L: 13.4752

Surface and Volume Properties
Accessible surface: 474.063	Positive charged surface: 319.649	Negative charged surface: 154.414	Volume: 290.375
Hydrophobic surface: 354.26	Hydrophilic surface: 119.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.