MMsINC Database Search


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MMsINC code: MMs02248992

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O1C(C)C(N=C1c1ccccc1)C(OCC)=O

InChI:

InChI=1/C13H15NO3/c1-3-16-13(15)11-9(2)17-12(14-11)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8318 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -3.07281	SlogP: 1.7836	Reactive groups: 0

Topological Properties
Globularity: 0.0577278	Sterimol/B1: 2.80666	Sterimol/B2: 3.20015	Sterimol/B3: 4.00257
Sterimol/B4: 5.34694	Sterimol/L: 15.4578

Surface and Volume Properties
Accessible surface: 474.017	Positive charged surface: 304.095	Negative charged surface: 169.922	Volume: 227
Hydrophobic surface: 374.124	Hydrophilic surface: 99.893

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

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.