MMsINC Database Search


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MMsINC code: MMs02155285

Type: Neutral
Formula: C₂₀H₁₄O

SMILES:

O=C/1c2c(C\C\1=C/c1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C20H14O/c21-20-18(13-17-7-3-4-8-19(17)20)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-12H,13H2/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4752 kcal/mol

Physical Properties
Molecular Weight: 270.331 g/mol	logS: -6.03485	SlogP: 4.66217	Reactive groups: 1

Topological Properties
Globularity: 0.0313651	Sterimol/B1: 2.76354	Sterimol/B2: 2.89828	Sterimol/B3: 3.27503
Sterimol/B4: 6.18137	Sterimol/L: 15.7786

Surface and Volume Properties
Accessible surface: 509.876	Positive charged surface: 263.492	Negative charged surface: 235.869	Volume: 274.875
Hydrophobic surface: 464.999	Hydrophilic surface: 44.877

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.