MMsINC Database Search


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MMsINC code: MMs03090939

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O1c2cc(O)ccc2CCC1c1ccccc1

InChI:

InChI=1/C15H14O2/c16-13-8-6-12-7-9-14(17-15(12)10-13)11-4-2-1-3-5-11/h1-6,8,10,14,16H,7,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3751 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.22685	SlogP: 3.55397	Reactive groups: 0

Topological Properties
Globularity: 0.0693266	Sterimol/B1: 3.00175	Sterimol/B2: 3.31414	Sterimol/B3: 3.34745
Sterimol/B4: 4.91637	Sterimol/L: 14.0528

Surface and Volume Properties
Accessible surface: 451.687	Positive charged surface: 272.94	Negative charged surface: 178.748	Volume: 227.5
Hydrophobic surface: 396.761	Hydrophilic surface: 54.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.