MMsINC Database Search


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MMsINC code: MMs00709699

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)Cc1ccccc1

InChI:

InChI=1/C18H20O2/c1-2-3-13-20-17-11-9-16(10-12-17)18(19)14-15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8925 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.61374	SlogP: 4.29087	Reactive groups: 0

Topological Properties
Globularity: 0.0319529	Sterimol/B1: 2.40877	Sterimol/B2: 3.61805	Sterimol/B3: 3.61819
Sterimol/B4: 5.29438	Sterimol/L: 19.6456

Surface and Volume Properties
Accessible surface: 560.45	Positive charged surface: 354.732	Negative charged surface: 205.718	Volume: 284.25
Hydrophobic surface: 505.107	Hydrophilic surface: 55.343

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.