MMsINC Database Search


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MMsINC code: MMs00695087

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

O=C1CCCC1C(CC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20O2/c21-19-13-7-12-17(19)18(15-8-3-1-4-9-15)14-20(22)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4575 kcal/mol

Physical Properties
Molecular Weight: 292.378 g/mol	logS: -3.79777	SlogP: 4.4124	Reactive groups: 0

Topological Properties
Globularity: 0.137149	Sterimol/B1: 2.53819	Sterimol/B2: 3.51701	Sterimol/B3: 4.12254
Sterimol/B4: 9.16043	Sterimol/L: 14.7899

Surface and Volume Properties
Accessible surface: 542.227	Positive charged surface: 332.239	Negative charged surface: 209.988	Volume: 300.375
Hydrophobic surface: 496.487	Hydrophilic surface: 45.74

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.