MMsINC Database Search


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MMsINC code: MMs02249457

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

OC(O)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C9H10O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,9,11-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8186 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.63936	SlogP: 0.48842	Reactive groups: 0

Topological Properties
Globularity: 0.0421016	Sterimol/B1: 2.75257	Sterimol/B2: 2.92116	Sterimol/B3: 3.1931
Sterimol/B4: 4.47581	Sterimol/L: 11.9331

Surface and Volume Properties
Accessible surface: 352.997	Positive charged surface: 207.821	Negative charged surface: 145.176	Volume: 160.25
Hydrophobic surface: 223.452	Hydrophilic surface: 129.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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.