MMsINC Database Search


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MMsINC code: MMs02365177

Type: Neutral
Formula: C₁₉H₁₂O

SMILES:

O=C/1c2c3c(cccc3ccc2)\C\1=C/c1ccccc1

InChI:

InChI=1/C19H12O/c20-19-16-11-5-9-14-8-4-10-15(18(14)16)17(19)12-13-6-2-1-3-7-13/h1-12H/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.158 kcal/mol

Physical Properties
Molecular Weight: 256.304 g/mol	logS: -5.97338	SlogP: 4.5767	Reactive groups: 1

Topological Properties
Globularity: 0.044853	Sterimol/B1: 2.99324	Sterimol/B2: 3.13112	Sterimol/B3: 3.98163
Sterimol/B4: 5.98628	Sterimol/L: 13.9764

Surface and Volume Properties
Accessible surface: 465.45	Positive charged surface: 238.185	Negative charged surface: 216.23	Volume: 254.75
Hydrophobic surface: 419.598	Hydrophilic surface: 45.852

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.