MMsINC Database Search


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MMsINC code: MMs02885853

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(Cc1ccccc1)C(=O)NCCCO

InChI:

InChI=1/C11H15NO3/c13-8-4-7-12-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.81788 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.60706	SlogP: 1.5616	Reactive groups: 0

Topological Properties
Globularity: 0.0550846	Sterimol/B1: 2.10518	Sterimol/B2: 3.61718	Sterimol/B3: 3.62276
Sterimol/B4: 4.57492	Sterimol/L: 16.515

Surface and Volume Properties
Accessible surface: 467.228	Positive charged surface: 317.352	Negative charged surface: 149.875	Volume: 208.125
Hydrophobic surface: 341.522	Hydrophilic surface: 125.706

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.