MMsINC Database Search


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MMsINC code: MMs02339507

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

Oc1ccc(cc1C)Cc1ccccc1

InChI:

InChI=1/C14H14O/c1-11-9-13(7-8-14(11)15)10-12-5-3-2-4-6-12/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1842 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.29978	SlogP: 3.29139	Reactive groups: 0

Topological Properties
Globularity: 0.122654	Sterimol/B1: 2.37352	Sterimol/B2: 2.93828	Sterimol/B3: 4.1219
Sterimol/B4: 6.0048	Sterimol/L: 12.3813

Surface and Volume Properties
Accessible surface: 424.55	Positive charged surface: 258.276	Negative charged surface: 166.274	Volume: 212.375
Hydrophobic surface: 380.482	Hydrophilic surface: 44.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.