MMsINC Database Search


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MMsINC code: MMs03378733

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C(=O)c1ccc(cc1C)C(OC)=O)C

InChI:

InChI=1/C11H12O4/c1-7-6-8(10(12)14-2)4-5-9(7)11(13)15-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5252 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.62226	SlogP: 1.56822	Reactive groups: 0

Topological Properties
Globularity: 0.0155462	Sterimol/B1: 2.30079	Sterimol/B2: 2.39736	Sterimol/B3: 2.50418
Sterimol/B4: 6.3125	Sterimol/L: 13.9016

Surface and Volume Properties
Accessible surface: 423.257	Positive charged surface: 308.217	Negative charged surface: 115.04	Volume: 198.625
Hydrophobic surface: 354.369	Hydrophilic surface: 68.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.