MMsINC Database Search


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MMsINC code: MMs00238972

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

o1c2cc(n(c2cc1)CC(=O)N)C(OCC)=O

InChI:

InChI=1/C11H12N2O4/c1-2-16-11(15)8-5-9-7(3-4-17-9)13(8)6-10(12)14/h3-5H,2,6H2,1H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3897 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -2.27666	SlogP: 1.1627	Reactive groups: 0

Topological Properties
Globularity: 0.060547	Sterimol/B1: 2.49714	Sterimol/B2: 3.82333	Sterimol/B3: 4.62653
Sterimol/B4: 5.00488	Sterimol/L: 13.7874

Surface and Volume Properties
Accessible surface: 434.008	Positive charged surface: 263.271	Negative charged surface: 170.737	Volume: 212.25
Hydrophobic surface: 267.889	Hydrophilic surface: 166.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.