MMsINC Database Search


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MMsINC code: MMs00470781

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C(=O)c1ccc(cc1)C1CC1c1ccccc1)CC

InChI:

InChI=1/C18H18O2/c1-2-20-18(19)15-10-8-14(9-11-15)17-12-16(17)13-6-4-3-5-7-13/h3-11,16-17H,2,12H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6635 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.9983	SlogP: 4.1344	Reactive groups: 0

Topological Properties
Globularity: 0.134025	Sterimol/B1: 3.05131	Sterimol/B2: 4.57078	Sterimol/B3: 4.9628
Sterimol/B4: 5.10337	Sterimol/L: 14.328

Surface and Volume Properties
Accessible surface: 522.13	Positive charged surface: 334.793	Negative charged surface: 187.337	Volume: 278.875
Hydrophobic surface: 444.341	Hydrophilic surface: 77.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.