MMsINC Database Search


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MMsINC code: MMs02250249

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

Oc1ccccc1C(OCCOC)=O

InChI:

InChI=1/C10H12O4/c1-13-6-7-14-10(12)8-4-2-3-5-9(8)11/h2-5,11H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0639 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.5473	SlogP: 1.1954	Reactive groups: 0

Topological Properties
Globularity: 0.0333417	Sterimol/B1: 2.38201	Sterimol/B2: 3.30231	Sterimol/B3: 3.43963
Sterimol/B4: 5.18261	Sterimol/L: 13.4196

Surface and Volume Properties
Accessible surface: 415.854	Positive charged surface: 302.84	Negative charged surface: 113.014	Volume: 188
Hydrophobic surface: 334.589	Hydrophilic surface: 81.265

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.