MMsINC Database Search


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MMsINC code: MMs00008736

Type: Neutral
Formula: C₈H₈O₃

SMILES:

O(C)c1cc(O)c(cc1)C=O

InChI:

InChI=1/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8801 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.07942	SlogP: 1.2133	Reactive groups: 1

Topological Properties
Globularity: 0.0194131	Sterimol/B1: 2.33928	Sterimol/B2: 2.40646	Sterimol/B3: 3.85959
Sterimol/B4: 3.97193	Sterimol/L: 11.0648

Surface and Volume Properties
Accessible surface: 333.376	Positive charged surface: 227.041	Negative charged surface: 106.335	Volume: 141.875
Hydrophobic surface: 218.065	Hydrophilic surface: 115.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.