MMsINC Database Search


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MMsINC code: MMs02676214

Type: Neutral
Formula: C₉H₈O₃

SMILES:

O1C(c2c(C1=O)c(O)ccc2)C

InChI:

InChI=1/C9H8O3/c1-5-6-3-2-4-7(10)8(6)9(11)12-5/h2-5,10H,1H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4182 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.85427	SlogP: 1.7191	Reactive groups: 0

Topological Properties
Globularity: 0.0759541	Sterimol/B1: 2.48264	Sterimol/B2: 3.532	Sterimol/B3: 4.072
Sterimol/B4: 5.1237	Sterimol/L: 10.0364

Surface and Volume Properties
Accessible surface: 337.701	Positive charged surface: 198.319	Negative charged surface: 139.382	Volume: 150.875
Hydrophobic surface: 201.626	Hydrophilic surface: 136.075

Pharmacophoric Properties
Hydrogen bond donors: 1	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.