MMsINC Database Search


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MMsINC code: MMs01224858

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(CC)c1ccccc1CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8946 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.67526	SlogP: 2.10247	Reactive groups: 0

Topological Properties
Globularity: 0.0882244	Sterimol/B1: 2.00526	Sterimol/B2: 2.74567	Sterimol/B3: 2.9486
Sterimol/B4: 8.86556	Sterimol/L: 10.9298

Surface and Volume Properties
Accessible surface: 419.972	Positive charged surface: 268.695	Negative charged surface: 151.277	Volume: 195.625
Hydrophobic surface: 296.507	Hydrophilic surface: 123.465

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01224859
ENAMINE-ZINC00129382