MMsINC Database Search


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MMsINC code: MMs03539000

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

Oc1ccc(cc1)CC(O)Cc1ccc(O)cc1

InChI:

InChI=1/C15H16O3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,15-18H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6875 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -2.32284	SlogP: 2.24384	Reactive groups: 0

Topological Properties
Globularity: 0.0911426	Sterimol/B1: 2.48334	Sterimol/B2: 3.48341	Sterimol/B3: 3.72589
Sterimol/B4: 5.04263	Sterimol/L: 15.9493

Surface and Volume Properties
Accessible surface: 481.936	Positive charged surface: 294.071	Negative charged surface: 187.865	Volume: 242.5
Hydrophobic surface: 352.354	Hydrophilic surface: 129.582

Pharmacophoric Properties
Hydrogen bond donors: 3	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.