MMsINC Database Search


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MMsINC code: MMs03592760

Type: Neutral
Formula: C₁₆H₁₂O

SMILES:

o1c2c(cc1\C=C/c1ccccc1)cccc2

InChI:

InChI=1/C16H12O/c1-2-6-13(7-3-1)10-11-15-12-14-8-4-5-9-16(14)17-15/h1-12H/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1049 kcal/mol

Physical Properties
Molecular Weight: 220.271 g/mol	logS: -5.23041	SlogP: 4.6032	Reactive groups: 0

Topological Properties
Globularity: 0.0776973	Sterimol/B1: 2.54399	Sterimol/B2: 3.12748	Sterimol/B3: 3.4422
Sterimol/B4: 7.18928	Sterimol/L: 12.2855

Surface and Volume Properties
Accessible surface: 433.764	Positive charged surface: 245.298	Negative charged surface: 183.017	Volume: 230.125
Hydrophobic surface: 433.139	Hydrophilic surface: 0.625

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.