MMsINC Database Search


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MMsINC code: MMs02694655

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O(C(=O)\C=C\c1ccccc1)c1ccccc1C(CC)C

InChI:

InChI=1/C19H20O2/c1-3-15(2)17-11-7-8-12-18(17)21-19(20)14-13-16-9-5-4-6-10-16/h4-15H,3H2,1-2H3/b14-13+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9305 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -5.71089	SlogP: 4.8189	Reactive groups: 0

Topological Properties
Globularity: 0.0923398	Sterimol/B1: 2.07077	Sterimol/B2: 3.17849	Sterimol/B3: 4.58628
Sterimol/B4: 8.49531	Sterimol/L: 16.2178

Surface and Volume Properties
Accessible surface: 557.782	Positive charged surface: 314.054	Negative charged surface: 243.728	Volume: 296
Hydrophobic surface: 488.132	Hydrophilic surface: 69.65

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.