MMsINC Database Search


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MMsINC code: MMs02741966

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

Oc1cc(cc(O)c1)CCc1ccc(O)cc1

InChI:

InChI=1/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9164 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -2.79033	SlogP: 2.58854	Reactive groups: 0

Topological Properties
Globularity: 0.0236348	Sterimol/B1: 2.52945	Sterimol/B2: 2.90136	Sterimol/B3: 2.95898
Sterimol/B4: 5.3548	Sterimol/L: 14.9103

Surface and Volume Properties
Accessible surface: 465.79	Positive charged surface: 281.602	Negative charged surface: 184.188	Volume: 226.25
Hydrophobic surface: 309.652	Hydrophilic surface: 156.138

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.