MMsINC Database Search


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MMsINC code: MMs00110792

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O=C1N(CC(C1)C(OC)=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7497 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -1.83686	SlogP: 1.52092	Reactive groups: 0

Topological Properties
Globularity: 0.0928418	Sterimol/B1: 2.31922	Sterimol/B2: 3.38628	Sterimol/B3: 3.98175
Sterimol/B4: 6.09173	Sterimol/L: 14.912

Surface and Volume Properties
Accessible surface: 458.924	Positive charged surface: 300.458	Negative charged surface: 158.466	Volume: 230.25
Hydrophobic surface: 386.437	Hydrophilic surface: 72.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.