MMsINC Database Search


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MMsINC code: MMs02386862

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

O=C1CCC2C=3C(CCC12C)C1(C(CC(=O)CC1)CC=3)C

InChI:

InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h4,12,15-16H,3,5-11H2,1-2H3/t12-,15-,16-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.93 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -3.09166	SlogP: 4.0874	Reactive groups: 0

Topological Properties
Globularity: 0.136689	Sterimol/B1: 2.22923	Sterimol/B2: 3.8349	Sterimol/B3: 4.78482
Sterimol/B4: 5.13099	Sterimol/L: 13.783

Surface and Volume Properties
Accessible surface: 472.222	Positive charged surface: 316.329	Negative charged surface: 155.893	Volume: 289.5
Hydrophobic surface: 352.356	Hydrophilic surface: 119.866

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