MMsINC Database Search


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MMsINC code: MMs00019791

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

Oc1ccc(cc1)Cc1ccc(O)cc1

InChI:

InChI=1/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2492 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -2.77736	SlogP: 2.68857	Reactive groups: 0

Topological Properties
Globularity: 0.125226	Sterimol/B1: 2.42209	Sterimol/B2: 3.38625	Sterimol/B3: 3.76071
Sterimol/B4: 4.8226	Sterimol/L: 13.4743

Surface and Volume Properties
Accessible surface: 413.821	Positive charged surface: 247.851	Negative charged surface: 165.97	Volume: 201.375
Hydrophobic surface: 309.354	Hydrophilic surface: 104.467

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.