MMsINC Database Search


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MMsINC code: MMs03269641

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5096 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -5.46889	SlogP: 4.3567	Reactive groups: 0

Topological Properties
Globularity: 0.0448601	Sterimol/B1: 2.37015	Sterimol/B2: 2.90457	Sterimol/B3: 4.35052
Sterimol/B4: 4.87862	Sterimol/L: 14.7692

Surface and Volume Properties
Accessible surface: 468.852	Positive charged surface: 266.874	Negative charged surface: 190.907	Volume: 244.75
Hydrophobic surface: 363.788	Hydrophilic surface: 105.064

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.