MMsINC Database Search


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MMsINC code: MMs02550306

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

OC(c1cc(cc(c1)C)C)c1ccccc1

InChI:

InChI=1/C15H16O/c1-11-8-12(2)10-14(9-11)15(16)13-6-4-3-5-7-13/h3-10,15-16H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2209 kcal/mol

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

Topological Properties
Globularity: 0.155388	Sterimol/B1: 2.24091	Sterimol/B2: 2.87042	Sterimol/B3: 4.81717
Sterimol/B4: 7.28779	Sterimol/L: 11.7023

Surface and Volume Properties
Accessible surface: 446.524	Positive charged surface: 255.642	Negative charged surface: 190.882	Volume: 231.25
Hydrophobic surface: 408.959	Hydrophilic surface: 37.565

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.