MMsINC Database Search


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MMsINC code: MMs02253453

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O(CCO)c1ccccc1-c1ccccc1

InChI:

InChI=1/C14H14O2/c15-10-11-16-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9,15H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1811 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.6591	SlogP: 2.7247	Reactive groups: 0

Topological Properties
Globularity: 0.0927089	Sterimol/B1: 2.92931	Sterimol/B2: 3.00395	Sterimol/B3: 3.83699
Sterimol/B4: 7.55711	Sterimol/L: 11.1341

Surface and Volume Properties
Accessible surface: 446.582	Positive charged surface: 284.438	Negative charged surface: 157.357	Volume: 222
Hydrophobic surface: 400.814	Hydrophilic surface: 45.768

Pharmacophoric Properties
Hydrogen bond donors: 1	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.