MMsINC Database Search


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MMsINC code: MMs02676378

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

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

InChI:

InChI=1/C9H10O4/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.268 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.45504	SlogP: 1.1874	Reactive groups: 0

Topological Properties
Globularity: 0.0196707	Sterimol/B1: 2.34668	Sterimol/B2: 2.44263	Sterimol/B3: 2.45064
Sterimol/B4: 5.82749	Sterimol/L: 11.8966

Surface and Volume Properties
Accessible surface: 379.048	Positive charged surface: 282.348	Negative charged surface: 96.6997	Volume: 169.25
Hydrophobic surface: 292.208	Hydrophilic surface: 86.84

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.