MMsINC Database Search


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MMsINC code: MMs02315345

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

Oc1ccc(cc1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C16H18O/c1-12(2)15-7-3-13(4-8-15)11-14-5-9-16(17)10-6-14/h3-10,12,17H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6816 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -4.64367	SlogP: 4.10637	Reactive groups: 0

Topological Properties
Globularity: 0.126913	Sterimol/B1: 3.35341	Sterimol/B2: 3.85289	Sterimol/B3: 3.89507
Sterimol/B4: 4.11237	Sterimol/L: 14.8819

Surface and Volume Properties
Accessible surface: 482.722	Positive charged surface: 305.242	Negative charged surface: 177.48	Volume: 248.125
Hydrophobic surface: 391.26	Hydrophilic surface: 91.462

Pharmacophoric Properties
Hydrogen bond donors: 1	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.