MMsINC Database Search


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MMsINC code: MMs02791943

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=Cc1ccccc1-c1cc(ccc1)CCC

InChI:

InChI=1/C16H16O/c1-2-6-13-7-5-9-14(11-13)16-10-4-3-8-15(16)12-17/h3-5,7-12H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6422 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -5.32173	SlogP: 4.11857	Reactive groups: 1

Topological Properties
Globularity: 0.106349	Sterimol/B1: 3.06011	Sterimol/B2: 3.1328	Sterimol/B3: 4.0492
Sterimol/B4: 6.24062	Sterimol/L: 13.9099

Surface and Volume Properties
Accessible surface: 471.16	Positive charged surface: 280.51	Negative charged surface: 185.893	Volume: 242.5
Hydrophobic surface: 392.954	Hydrophilic surface: 78.206

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.