MMsINC Database Search


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MMsINC code: MMs02843176

Type: Neutral
Formula: C₁₆H₁₂O

SMILES:

O1CC1c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C16H12O/c1-3-7-13-11(5-1)9-12-6-2-4-8-14(12)16(13)15-10-17-15/h1-9,15H,10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9671 kcal/mol

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

Topological Properties
Globularity: 0.0370972	Sterimol/B1: 2.8965	Sterimol/B2: 3.2016	Sterimol/B3: 3.20841
Sterimol/B4: 7.03834	Sterimol/L: 12.1661

Surface and Volume Properties
Accessible surface: 423.655	Positive charged surface: 214.645	Negative charged surface: 190.099	Volume: 223.75
Hydrophobic surface: 409.934	Hydrophilic surface: 13.721

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.