MMsINC Database Search


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MMsINC code: MMs00747961

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OCCNC(=O)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C11H14N2O3/c1-8-3-2-4-9(7-8)13-11(16)10(15)12-5-6-14/h2-4,7,14H,5-6H2,1H3,(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7027 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.03092	SlogP: 0.04202	Reactive groups: 0

Topological Properties
Globularity: 0.0310312	Sterimol/B1: 2.57714	Sterimol/B2: 2.76534	Sterimol/B3: 3.43908
Sterimol/B4: 5.44134	Sterimol/L: 15.4369

Surface and Volume Properties
Accessible surface: 457.713	Positive charged surface: 306.184	Negative charged surface: 151.529	Volume: 212.375
Hydrophobic surface: 308.705	Hydrophilic surface: 149.008

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.