MMsINC Database Search


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MMsINC code: MMs03173082

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

o1c2c(cc(cc2)CC)c2c1cccc2

InChI:

InChI=1/C14H12O/c1-2-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0646 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -5.66603	SlogP: 4.14837	Reactive groups: 0

Topological Properties
Globularity: 0.0326796	Sterimol/B1: 2.07718	Sterimol/B2: 2.93574	Sterimol/B3: 3.44312
Sterimol/B4: 5.78367	Sterimol/L: 13.3958

Surface and Volume Properties
Accessible surface: 412.222	Positive charged surface: 236.847	Negative charged surface: 164.657	Volume: 204.75
Hydrophobic surface: 376.007	Hydrophilic surface: 36.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.