MMsINC Database Search


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MMsINC code: MMs00047164

Type: Neutral
Formula: C₉H₈O₃

SMILES:

O(C)c1ccc(cc1C=O)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6039 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.44748	SlogP: 1.3202	Reactive groups: 1

Topological Properties
Globularity: 0.0149664	Sterimol/B1: 2.37302	Sterimol/B2: 2.37736	Sterimol/B3: 3.2764
Sterimol/B4: 5.93679	Sterimol/L: 11.1056

Surface and Volume Properties
Accessible surface: 348.055	Positive charged surface: 236.068	Negative charged surface: 111.987	Volume: 154.75
Hydrophobic surface: 220.319	Hydrophilic surface: 127.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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.