MMsINC Database Search


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MMsINC code: MMs00005994

Type: Neutral
Formula: C₁₃H₈O₂

SMILES:

O=C1CC(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3532 kcal/mol

Physical Properties
Molecular Weight: 196.205 g/mol	logS: -3.90334	SlogP: 2.6089	Reactive groups: 0

Topological Properties
Globularity: 0.0312581	Sterimol/B1: 2.38019	Sterimol/B2: 2.44724	Sterimol/B3: 2.93057
Sterimol/B4: 7.25362	Sterimol/L: 10.0707

Surface and Volume Properties
Accessible surface: 369.223	Positive charged surface: 178.499	Negative charged surface: 179.904	Volume: 182
Hydrophobic surface: 287.568	Hydrophilic surface: 81.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00005995
ACROSORGANICS-ZINC00162130