MMsINC Database Search


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MMsINC code: MMs03252284

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

OC(c1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C15H16O/c1-11-8-9-14(12(2)10-11)15(16)13-6-4-3-5-7-13/h3-10,15-16H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4074 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -3.87164	SlogP: 3.48064	Reactive groups: 0

Topological Properties
Globularity: 0.17366	Sterimol/B1: 2.54531	Sterimol/B2: 3.62162	Sterimol/B3: 4.86705
Sterimol/B4: 5.34729	Sterimol/L: 12.5764

Surface and Volume Properties
Accessible surface: 442.348	Positive charged surface: 243.825	Negative charged surface: 198.523	Volume: 226
Hydrophobic surface: 403.102	Hydrophilic surface: 39.246

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.