MMsINC Database Search


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MMsINC code: MMs03170587

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O=C1c2c(CC1C=O)cccc2

InChI:

InChI=1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3396 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -1.66269	SlogP: 1.24047	Reactive groups: 1

Topological Properties
Globularity: 0.0798018	Sterimol/B1: 3.02344	Sterimol/B2: 3.05724	Sterimol/B3: 3.24418
Sterimol/B4: 4.85385	Sterimol/L: 11.0561

Surface and Volume Properties
Accessible surface: 346.93	Positive charged surface: 187.656	Negative charged surface: 159.274	Volume: 152.75
Hydrophobic surface: 246.69	Hydrophilic surface: 100.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.