MMsINC Database Search


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MMsINC code: MMs02381794

Type: Neutral
Formula: C₁₅H₁₂O

SMILES:

O=C(\C=C/c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9917 kcal/mol

Physical Properties
Molecular Weight: 208.26 g/mol	logS: -3.96351	SlogP: 3.5827	Reactive groups: 1

Topological Properties
Globularity: 0.0427139	Sterimol/B1: 2.73376	Sterimol/B2: 2.86423	Sterimol/B3: 2.87489
Sterimol/B4: 5.7174	Sterimol/L: 13.8871

Surface and Volume Properties
Accessible surface: 432.07	Positive charged surface: 229.892	Negative charged surface: 202.178	Volume: 220.25
Hydrophobic surface: 418.851	Hydrophilic surface: 13.219

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.