MMsINC Database Search


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MMsINC code: MMs00495047

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C13H15NO3/c1-2-17-13(16)10-5-7-11(8-6-10)14-9-3-4-12(14)15/h5-8H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9817 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.42245	SlogP: 1.9901	Reactive groups: 0

Topological Properties
Globularity: 0.0173519	Sterimol/B1: 2.71006	Sterimol/B2: 2.86491	Sterimol/B3: 3.06807
Sterimol/B4: 5.26241	Sterimol/L: 15.8921

Surface and Volume Properties
Accessible surface: 467.305	Positive charged surface: 309.853	Negative charged surface: 157.452	Volume: 228.125
Hydrophobic surface: 369.038	Hydrophilic surface: 98.267

Pharmacophoric Properties
Hydrogen bond donors: 0	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.