MMsINC Database Search


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MMsINC code: MMs02550371

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

OC(c1cc(ccc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C16H18O/c1-3-13-7-9-14(10-8-13)16(17)15-6-4-5-12(2)11-15/h4-11,16-17H,3H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2446 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -4.38686	SlogP: 3.73459	Reactive groups: 0

Topological Properties
Globularity: 0.16186	Sterimol/B1: 2.83089	Sterimol/B2: 2.99259	Sterimol/B3: 5.19867
Sterimol/B4: 5.90118	Sterimol/L: 13.6303

Surface and Volume Properties
Accessible surface: 478.808	Positive charged surface: 283.732	Negative charged surface: 195.076	Volume: 247.875
Hydrophobic surface: 417.468	Hydrophilic surface: 61.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.