MMsINC Database Search


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MMsINC code: MMs02331790

Type: Neutral
Formula: C₁₆H₁₂O

SMILES:

O1CC1c1c2c(c3c(cc2)cccc3)ccc1

InChI:

InChI=1/C16H12O/c1-2-5-12-11(4-1)8-9-14-13(12)6-3-7-15(14)16-10-17-16/h1-9,16H,10H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7544 kcal/mol

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

Topological Properties
Globularity: 0.0305422	Sterimol/B1: 2.95691	Sterimol/B2: 3.13907	Sterimol/B3: 3.81191
Sterimol/B4: 5.84031	Sterimol/L: 13.0138

Surface and Volume Properties
Accessible surface: 430.038	Positive charged surface: 210.721	Negative charged surface: 198.276	Volume: 224.625
Hydrophobic surface: 409.298	Hydrophilic surface: 20.74

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.