MMsINC Database Search


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MMsINC code: MMs02329738

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

Oc1ccc(cc1)C(OCCO)=O

InChI:

InChI=1/C9H10O4/c10-5-6-13-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8899 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.20212	SlogP: 0.5413	Reactive groups: 0

Topological Properties
Globularity: 0.024357	Sterimol/B1: 2.56341	Sterimol/B2: 2.64687	Sterimol/B3: 2.65959
Sterimol/B4: 5.27007	Sterimol/L: 12.9247

Surface and Volume Properties
Accessible surface: 388.878	Positive charged surface: 255.622	Negative charged surface: 133.257	Volume: 168.375
Hydrophobic surface: 249.055	Hydrophilic surface: 139.823

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.