MMsINC Database Search


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MMsINC code: MMs00043726

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1ccc(cc1)CCC(OCC)=O

InChI:

InChI=1/C11H14O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7,12H,2,5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3052 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.67526	SlogP: 1.88787	Reactive groups: 1

Topological Properties
Globularity: 0.0530641	Sterimol/B1: 2.10628	Sterimol/B2: 3.6208	Sterimol/B3: 3.62344
Sterimol/B4: 4.25911	Sterimol/L: 15.5539

Surface and Volume Properties
Accessible surface: 432.777	Positive charged surface: 283.123	Negative charged surface: 149.654	Volume: 194
Hydrophobic surface: 319.223	Hydrophilic surface: 113.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.