MMsINC Database Search


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MMsINC code: MMs01527869

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

o1c2c(cc1C=O)cccc2OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6875 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -3.03962	SlogP: 2.2539	Reactive groups: 1

Topological Properties
Globularity: 0.0112093	Sterimol/B1: 2.3728	Sterimol/B2: 2.37729	Sterimol/B3: 2.81058
Sterimol/B4: 6.09164	Sterimol/L: 11.2599

Surface and Volume Properties
Accessible surface: 362.916	Positive charged surface: 232.023	Negative charged surface: 125.358	Volume: 162.5
Hydrophobic surface: 275.96	Hydrophilic surface: 86.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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.