MMsINC Database Search


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MMsINC code: MMs00011081

Type: Neutral
Formula: C₈H₆O₃

SMILES:

O1c2c(CC1=O)cc(O)cc2

InChI:

InChI=1/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6385 kcal/mol

Physical Properties
Molecular Weight: 150.133 g/mol	logS: -1.9647	SlogP: 0.85367	Reactive groups: 0

Topological Properties
Globularity: 0.0279814	Sterimol/B1: 2.31487	Sterimol/B2: 2.44546	Sterimol/B3: 3.24532
Sterimol/B4: 4.65105	Sterimol/L: 10.5083

Surface and Volume Properties
Accessible surface: 313.256	Positive charged surface: 181.326	Negative charged surface: 131.931	Volume: 131.125
Hydrophobic surface: 187.632	Hydrophilic surface: 125.624

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.