MMsINC Database Search


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MMsINC code: MMs02109761

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

Oc1ccc(cc1)CCc1ccc(O)cc1

InChI:

InChI=1/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.854 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.15228	SlogP: 2.88294	Reactive groups: 0

Topological Properties
Globularity: 0.022486	Sterimol/B1: 2.42385	Sterimol/B2: 2.50377	Sterimol/B3: 2.93077
Sterimol/B4: 4.82116	Sterimol/L: 15.5642

Surface and Volume Properties
Accessible surface: 448.805	Positive charged surface: 266.612	Negative charged surface: 182.193	Volume: 220
Hydrophobic surface: 344.947	Hydrophilic surface: 103.858

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