MMsINC Database Search


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MMsINC code: MMs01727804

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

O(Cc1ccccc1)c1cc(O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4773 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -2.84121	SlogP: 3.2376	Reactive groups: 0

Topological Properties
Globularity: 0.0825555	Sterimol/B1: 3.2364	Sterimol/B2: 3.57036	Sterimol/B3: 3.68864
Sterimol/B4: 4.36159	Sterimol/L: 14.0644

Surface and Volume Properties
Accessible surface: 432.312	Positive charged surface: 243.981	Negative charged surface: 188.331	Volume: 203.75
Hydrophobic surface: 370.819	Hydrophilic surface: 61.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.