MMsINC Database Search


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MMsINC code: MMs02216989

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

Oc1ccc(O)cc1CC(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5142 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.43139	SlogP: 1.20337	Reactive groups: 1

Topological Properties
Globularity: 0.0763053	Sterimol/B1: 2.79956	Sterimol/B2: 3.55584	Sterimol/B3: 3.89588
Sterimol/B4: 4.55547	Sterimol/L: 13.2763

Surface and Volume Properties
Accessible surface: 414.745	Positive charged surface: 278.525	Negative charged surface: 136.22	Volume: 185.5
Hydrophobic surface: 264.942	Hydrophilic surface: 149.803

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.