MMsINC Database Search


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MMsINC code: MMs02313523

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

OC(=O)C(=C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H10O2/c1-9(13(14)15)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8785 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.73798	SlogP: 2.9376	Reactive groups: 0

Topological Properties
Globularity: 0.170362	Sterimol/B1: 2.3199	Sterimol/B2: 3.71574	Sterimol/B3: 5.41489
Sterimol/B4: 6.16757	Sterimol/L: 11.0984

Surface and Volume Properties
Accessible surface: 396.184	Positive charged surface: 206.361	Negative charged surface: 180.832	Volume: 195.5
Hydrophobic surface: 279.002	Hydrophilic surface: 117.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02313524
NCID-ZINC01678880