MMsINC Database Search


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MMsINC code: MMs02253225

Type: Neutral
Formula: C₁₆H₁₂O

SMILES:

O1Cc2c3c4c(C1)cccc4ccc3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5699 kcal/mol

Physical Properties
Molecular Weight: 220.271 g/mol	logS: -5.37924	SlogP: 4.556	Reactive groups: 0

Topological Properties
Globularity: 0.0182192	Sterimol/B1: 2.34819	Sterimol/B2: 2.63426	Sterimol/B3: 4.62259
Sterimol/B4: 4.90539	Sterimol/L: 12.2566

Surface and Volume Properties
Accessible surface: 403.518	Positive charged surface: 227.207	Negative charged surface: 155.416	Volume: 216.25
Hydrophobic surface: 367.077	Hydrophilic surface: 36.441

Pharmacophoric Properties
Hydrogen bond donors: 0	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.