MMsINC Database Search


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MMsINC code: MMs02876910

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

Oc1ccc(O)cc1-c1ccc(cc1)C

InChI:

InChI=1/C13H12O2/c1-9-2-4-10(5-3-9)12-8-11(14)6-7-13(12)15/h2-8,14-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1819 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.56128	SlogP: 3.07322	Reactive groups: 0

Topological Properties
Globularity: 0.0414037	Sterimol/B1: 2.65593	Sterimol/B2: 2.6925	Sterimol/B3: 3.7126
Sterimol/B4: 4.44767	Sterimol/L: 13.0555

Surface and Volume Properties
Accessible surface: 417.636	Positive charged surface: 239.997	Negative charged surface: 173.161	Volume: 203.375
Hydrophobic surface: 330.058	Hydrophilic surface: 87.578

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.