MMsINC Database Search


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MMsINC code: MMs00042261

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1c2c(ccc(c2)C)C(O)=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8048 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.919	SlogP: 1.81292	Reactive groups: 0

Topological Properties
Globularity: 0.0112984	Sterimol/B1: 2.10196	Sterimol/B2: 2.51203	Sterimol/B3: 4.09965
Sterimol/B4: 4.32368	Sterimol/L: 11.0396

Surface and Volume Properties
Accessible surface: 355.253	Positive charged surface: 195.863	Negative charged surface: 159.39	Volume: 162.25
Hydrophobic surface: 244.979	Hydrophilic surface: 110.274

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.