MMsINC Database Search


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MMsINC code: MMs03547075

Type: Neutral
Formula: C₁₆H₁₂O

SMILES:

O1CC1c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C16H12O/c1-2-6-12-11(5-1)9-15(16-10-17-16)14-8-4-3-7-13(12)14/h1-9,16H,10H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7032 kcal/mol

Physical Properties
Molecular Weight: 220.271 g/mol	logS: -5.40568	SlogP: 4.1598	Reactive groups: 1

Topological Properties
Globularity: 0.03714	Sterimol/B1: 2.88322	Sterimol/B2: 3.19834	Sterimol/B3: 3.68092
Sterimol/B4: 6.908	Sterimol/L: 11.9361

Surface and Volume Properties
Accessible surface: 427.984	Positive charged surface: 209.206	Negative charged surface: 197.737	Volume: 225.75
Hydrophobic surface: 407.47	Hydrophilic surface: 20.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.