MMsINC Database Search


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MMsINC code: MMs00504052

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C(=O)C1C2C1CCCC2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H18O2/c19-18(17-15-7-3-4-8-16(15)17)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-2,5-6,9-11,15-17H,3-4,7-8H2/t15-,16+,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4089 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.87662	SlogP: 4.1814	Reactive groups: 0

Topological Properties
Globularity: 0.0737836	Sterimol/B1: 3.62561	Sterimol/B2: 3.67805	Sterimol/B3: 4.1878
Sterimol/B4: 4.76436	Sterimol/L: 14.2357

Surface and Volume Properties
Accessible surface: 486.512	Positive charged surface: 302.096	Negative charged surface: 173.603	Volume: 269.75
Hydrophobic surface: 461.727	Hydrophilic surface: 24.785

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.