MMsINC Database Search


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MMsINC code: MMs02253854

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O(C(=O)c1cccc(C)c1C(=O)c1c(cc(cc1C)C)C)C

InChI:

InChI=1/C19H20O3/c1-11-9-13(3)16(14(4)10-11)18(20)17-12(2)7-6-8-15(17)19(21)22-5/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.193 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -5.7351	SlogP: 3.93788	Reactive groups: 0

Topological Properties
Globularity: 0.288896	Sterimol/B1: 2.39366	Sterimol/B2: 3.45236	Sterimol/B3: 5.27492
Sterimol/B4: 8.78603	Sterimol/L: 13.0433

Surface and Volume Properties
Accessible surface: 530.058	Positive charged surface: 348.353	Negative charged surface: 181.705	Volume: 297.375
Hydrophobic surface: 494.356	Hydrophilic surface: 35.702

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

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.