MMsINC Database Search


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MMsINC code: MMs02291184

Type: Neutral
Formula: C₂₀H₁₈O₂

SMILES:

O=C(C1CC=CCC1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O2/c21-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)16-11-5-2-6-12-16/h1-12,17-18H,13-14H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5162 kcal/mol

Physical Properties
Molecular Weight: 290.362 g/mol	logS: -3.7205	SlogP: 4.3346	Reactive groups: 0

Topological Properties
Globularity: 0.101145	Sterimol/B1: 3.03059	Sterimol/B2: 3.13951	Sterimol/B3: 3.67376
Sterimol/B4: 7.81048	Sterimol/L: 14.9261

Surface and Volume Properties
Accessible surface: 534.889	Positive charged surface: 293.72	Negative charged surface: 241.169	Volume: 296
Hydrophobic surface: 467.919	Hydrophilic surface: 66.97

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