MMsINC Database Search


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MMsINC code: MMs02277347

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O(C(=O)CC1CCc2c(cccc2)C1c1ccccc1)C

InChI:

InChI=1/C19H20O2/c1-21-18(20)13-16-12-11-14-7-5-6-10-17(14)19(16)15-8-3-2-4-9-15/h2-10,16,19H,11-13H2,1H3/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1782 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -4.75478	SlogP: 3.94397	Reactive groups: 1

Topological Properties
Globularity: 0.172572	Sterimol/B1: 3.47023	Sterimol/B2: 3.49223	Sterimol/B3: 4.24099
Sterimol/B4: 7.39986	Sterimol/L: 14.5839

Surface and Volume Properties
Accessible surface: 513.946	Positive charged surface: 345.296	Negative charged surface: 168.65	Volume: 287.75
Hydrophobic surface: 480.506	Hydrophilic surface: 33.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.