MMsINC Database Search


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MMsINC code: MMs02345283

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

OC(C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H16O/c1-12(13-8-4-2-5-9-13)15(16)14-10-6-3-7-11-14/h2-12,15-16H,1H3/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5841 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -3.18704	SlogP: 3.6192	Reactive groups: 0

Topological Properties
Globularity: 0.08405	Sterimol/B1: 2.42062	Sterimol/B2: 2.4843	Sterimol/B3: 4.80289
Sterimol/B4: 4.82161	Sterimol/L: 14.2505

Surface and Volume Properties
Accessible surface: 440.502	Positive charged surface: 249.45	Negative charged surface: 191.052	Volume: 229.625
Hydrophobic surface: 390.086	Hydrophilic surface: 50.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.