MMsINC Database Search


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MMsINC code: MMs01547972

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)NCCC

InChI:

InChI=1/C11H16N2O3/c1-3-6-12-10(14)8-16-11(15)9-5-4-7-13(9)2/h4-5,7H,3,6,8H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1009 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -0.95831	SlogP: 1.0673	Reactive groups: 0

Topological Properties
Globularity: 0.0145562	Sterimol/B1: 2.37839	Sterimol/B2: 2.50461	Sterimol/B3: 3.58465
Sterimol/B4: 4.7913	Sterimol/L: 16.8899

Surface and Volume Properties
Accessible surface: 474.975	Positive charged surface: 332.571	Negative charged surface: 142.404	Volume: 222.375
Hydrophobic surface: 340.1	Hydrophilic surface: 134.875

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.