MMsINC Database Search


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MMsINC code: MMs00632981

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O1c2c(C(CC1=O)c1ccccc1)c(ccc2C)C(C)C

InChI:

InChI=1/C19H20O2/c1-12(2)15-10-9-13(3)19-18(15)16(11-17(20)21-19)14-7-5-4-6-8-14/h4-10,12,16H,11H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.622 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -5.51586	SlogP: 4.55942	Reactive groups: 0

Topological Properties
Globularity: 0.208495	Sterimol/B1: 3.81067	Sterimol/B2: 4.58249	Sterimol/B3: 4.63223
Sterimol/B4: 5.55497	Sterimol/L: 12.8895

Surface and Volume Properties
Accessible surface: 482.123	Positive charged surface: 301.401	Negative charged surface: 180.721	Volume: 282.875
Hydrophobic surface: 396.239	Hydrophilic surface: 85.884

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

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.