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MMsINC code: MMs00848350

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1ccccc1CC

InChI:

InChI=1/C13H15NO3/c1-2-9-5-3-4-6-11(9)14-8-10(13(16)17)7-12(14)15/h3-6,10H,2,7-8H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4158 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -1.93975	SlogP: 1.68647	Reactive groups: 0

Topological Properties
Globularity: 0.14996	Sterimol/B1: 2.41772	Sterimol/B2: 3.53651	Sterimol/B3: 4.26787
Sterimol/B4: 7.03382	Sterimol/L: 13.356

Surface and Volume Properties
Accessible surface: 436.726	Positive charged surface: 265.62	Negative charged surface: 171.106	Volume: 224.25
Hydrophobic surface: 295.541	Hydrophilic surface: 141.185

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00848351
CHEMDIV-ZINC00266680