MMsINC Database Search


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MMsINC code: MMs03240176

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

Oc1ccc(N)cc1CCC(OCC)=O

InChI:

InChI=1/C11H15NO3/c1-2-15-11(14)6-3-8-7-9(12)4-5-10(8)13/h4-5,7,13H,2-3,6,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6662 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.39614	SlogP: 1.47007	Reactive groups: 1

Topological Properties
Globularity: 0.0528897	Sterimol/B1: 2.22633	Sterimol/B2: 3.88903	Sterimol/B3: 4.2631
Sterimol/B4: 4.48401	Sterimol/L: 14.8125

Surface and Volume Properties
Accessible surface: 443.839	Positive charged surface: 302.375	Negative charged surface: 141.464	Volume: 205.625
Hydrophobic surface: 281.018	Hydrophilic surface: 162.821

Pharmacophoric Properties
Hydrogen bond donors: 2	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.