MMsINC Database Search


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MMsINC code: MMs02893733

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(CC)c1cccc(O)c1C(OCC)=O

InChI:

InChI=1/C11H14O4/c1-3-14-9-7-5-6-8(12)10(9)11(13)15-4-2/h5-7,12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.424 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -2.10946	SlogP: 1.9676	Reactive groups: 0

Topological Properties
Globularity: 0.0812572	Sterimol/B1: 2.02757	Sterimol/B2: 3.07281	Sterimol/B3: 3.63352
Sterimol/B4: 8.89496	Sterimol/L: 11.3954

Surface and Volume Properties
Accessible surface: 449.485	Positive charged surface: 298.779	Negative charged surface: 150.707	Volume: 203.5
Hydrophobic surface: 322.684	Hydrophilic surface: 126.801

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.