MMsINC Database Search


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MMsINC code: MMs00020275

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

Oc1ccc(cc1)C(O)C(OCC)=O

InChI:

InChI=1/C10H12O4/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9,11-12H,2H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.084 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.52933	SlogP: 1.0842	Reactive groups: 0

Topological Properties
Globularity: 0.149211	Sterimol/B1: 2.22553	Sterimol/B2: 3.06311	Sterimol/B3: 3.80768
Sterimol/B4: 6.35385	Sterimol/L: 11.9056

Surface and Volume Properties
Accessible surface: 404.835	Positive charged surface: 254.773	Negative charged surface: 150.062	Volume: 184.25
Hydrophobic surface: 257.167	Hydrophilic surface: 147.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.