MMsINC Database Search


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MMsINC code: MMs02365170

Type: Neutral
Formula: C₁₉H₁₄O

SMILES:

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

InChI:

InChI=1/C19H14O/c20-19-16-11-5-9-14-8-4-10-15(18(14)16)17(19)12-13-6-2-1-3-7-13/h1-12,19-20H/b17-12-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2371 kcal/mol

Physical Properties
Molecular Weight: 258.32 g/mol	logS: -5.43949	SlogP: 4.5229	Reactive groups: 0

Topological Properties
Globularity: 0.0420185	Sterimol/B1: 2.86488	Sterimol/B2: 3.36312	Sterimol/B3: 4.25401
Sterimol/B4: 5.46126	Sterimol/L: 14.298

Surface and Volume Properties
Accessible surface: 480.631	Positive charged surface: 257.419	Negative charged surface: 213.27	Volume: 262.75
Hydrophobic surface: 444.437	Hydrophilic surface: 36.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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.