MMsINC Database Search


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MMsINC code: MMs00615775

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O(C)c1ccc(cc1)-c1cc(O)cc(O)c1

InChI:

InChI=1/C13H12O3/c1-16-13-4-2-9(3-5-13)10-6-11(14)8-12(15)7-10/h2-8,14-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6456 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.13774	SlogP: 2.7734	Reactive groups: 0

Topological Properties
Globularity: 0.00908132	Sterimol/B1: 2.36473	Sterimol/B2: 2.38481	Sterimol/B3: 4.00683
Sterimol/B4: 4.59789	Sterimol/L: 14.2175

Surface and Volume Properties
Accessible surface: 434.607	Positive charged surface: 259.91	Negative charged surface: 163.626	Volume: 209.5
Hydrophobic surface: 319.817	Hydrophilic surface: 114.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.