MMsINC Database Search


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MMsINC code: MMs02875468

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=Cc1ccc(cc1)-c1ccccc1CCCC

InChI:

InChI=1/C17H18O/c1-2-3-6-15-7-4-5-8-17(15)16-11-9-14(13-18)10-12-16/h4-5,7-13H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1458 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -5.83695	SlogP: 4.50867	Reactive groups: 1

Topological Properties
Globularity: 0.188364	Sterimol/B1: 2.39518	Sterimol/B2: 2.53529	Sterimol/B3: 4.68306
Sterimol/B4: 8.71154	Sterimol/L: 13.4267

Surface and Volume Properties
Accessible surface: 488.166	Positive charged surface: 305.883	Negative charged surface: 179.783	Volume: 258.5
Hydrophobic surface: 402.451	Hydrophilic surface: 85.715

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