MMsINC Database Search


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MMsINC code: MMs00446142

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1c2c(cccc2C)C(O)=CC1=O

InChI:

InChI=1/C10H8O3/c1-6-3-2-4-7-8(11)5-9(12)13-10(6)7/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7792 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.60555	SlogP: 1.81292	Reactive groups: 0

Topological Properties
Globularity: 0.0147947	Sterimol/B1: 2.10646	Sterimol/B2: 2.51239	Sterimol/B3: 3.44232
Sterimol/B4: 6.0318	Sterimol/L: 10.1669

Surface and Volume Properties
Accessible surface: 352.769	Positive charged surface: 199.418	Negative charged surface: 153.351	Volume: 162.625
Hydrophobic surface: 249.379	Hydrophilic surface: 103.39

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.