MMsINC Database Search


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MMsINC code: MMs03246741

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

Oc1ccc(cc1C(C)(C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9628 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -5.15544	SlogP: 4.3567	Reactive groups: 0

Topological Properties
Globularity: 0.0614052	Sterimol/B1: 2.1986	Sterimol/B2: 3.57804	Sterimol/B3: 3.66877
Sterimol/B4: 7.1813	Sterimol/L: 13.1999

Surface and Volume Properties
Accessible surface: 458.319	Positive charged surface: 253.272	Negative charged surface: 193.654	Volume: 244.5
Hydrophobic surface: 375.346	Hydrophilic surface: 82.973

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.