MMsINC Database Search


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MMsINC code: MMs03936251

Type: Neutral
Formula: C₉H₈O₂

SMILES:

Oc1cc2c(CCC2=O)cc1

InChI:

InChI=1/C9H8O2/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5,10H,2,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0385 kcal/mol

Physical Properties
Molecular Weight: 148.161 g/mol	logS: -1.39363	SlogP: 1.52107	Reactive groups: 0

Topological Properties
Globularity: 0.0411462	Sterimol/B1: 2.2167	Sterimol/B2: 2.54912	Sterimol/B3: 3.04331
Sterimol/B4: 5.42346	Sterimol/L: 9.95523

Surface and Volume Properties
Accessible surface: 327.392	Positive charged surface: 195.168	Negative charged surface: 132.224	Volume: 142
Hydrophobic surface: 228.554	Hydrophilic surface: 98.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.