MMsINC Database Search


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MMsINC code: MMs02741963

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

Oc1ccccc1CCc1cc(O)cc(O)c1

InChI:

InChI=1/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1916 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -2.47688	SlogP: 2.58854	Reactive groups: 0

Topological Properties
Globularity: 0.0275271	Sterimol/B1: 2.72372	Sterimol/B2: 2.80323	Sterimol/B3: 2.83236
Sterimol/B4: 5.47326	Sterimol/L: 14.2507

Surface and Volume Properties
Accessible surface: 455.445	Positive charged surface: 269.668	Negative charged surface: 185.777	Volume: 224.5
Hydrophobic surface: 318.234	Hydrophilic surface: 137.211

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.