MMsINC Database Search


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MMsINC code: MMs00003542

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1c2c(cc(cc2)C)C(O)=CC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6945 kcal/mol

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

Topological Properties
Globularity: 0.012219	Sterimol/B1: 2.10362	Sterimol/B2: 2.51221	Sterimol/B3: 3.38558
Sterimol/B4: 5.25028	Sterimol/L: 11.1927

Surface and Volume Properties
Accessible surface: 353.279	Positive charged surface: 195.045	Negative charged surface: 158.234	Volume: 162.375
Hydrophobic surface: 244.386	Hydrophilic surface: 108.893

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.