MMsINC Database Search


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MMsINC code: MMs02309071

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

Oc1ccc(O)cc1C(OCCC)=O

InChI:

InChI=1/C10H12O4/c1-2-5-14-10(13)8-6-7(11)3-4-9(8)12/h3-4,6,11-12H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.341 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.57169	SlogP: 1.6646	Reactive groups: 0

Topological Properties
Globularity: 0.0203679	Sterimol/B1: 2.48695	Sterimol/B2: 2.49444	Sterimol/B3: 4.3036
Sterimol/B4: 4.60411	Sterimol/L: 13.5258

Surface and Volume Properties
Accessible surface: 414.901	Positive charged surface: 276.495	Negative charged surface: 138.406	Volume: 186
Hydrophobic surface: 266.454	Hydrophilic surface: 148.447

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.