MMsINC Database Search


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MMsINC code: MMs02224425

Type: Neutral
Formula: C₉H₈O₃

SMILES:

Oc1ccc(cc1)C(=O)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2314 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.66655	SlogP: 1.1639	Reactive groups: 1

Topological Properties
Globularity: 0.0160992	Sterimol/B1: 2.36566	Sterimol/B2: 2.53879	Sterimol/B3: 3.65268
Sterimol/B4: 4.02194	Sterimol/L: 11.7802

Surface and Volume Properties
Accessible surface: 343.612	Positive charged surface: 189.121	Negative charged surface: 154.491	Volume: 152.125
Hydrophobic surface: 225.334	Hydrophilic surface: 118.278

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.