MMsINC Database Search


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MMsINC code: MMs00738691

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OCCNC(=O)C(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8042 kcal/mol

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

Topological Properties
Globularity: 0.0257714	Sterimol/B1: 2.76785	Sterimol/B2: 2.94301	Sterimol/B3: 3.01212
Sterimol/B4: 4.81572	Sterimol/L: 15.8262

Surface and Volume Properties
Accessible surface: 465.197	Positive charged surface: 308.817	Negative charged surface: 156.38	Volume: 212.75
Hydrophobic surface: 316.331	Hydrophilic surface: 148.866

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.