MMsINC Database Search


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MMsINC code: MMs01547960

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9524 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -1.08375	SlogP: 1.0657	Reactive groups: 0

Topological Properties
Globularity: 0.0371192	Sterimol/B1: 2.18622	Sterimol/B2: 3.21963	Sterimol/B3: 4.34239
Sterimol/B4: 5.17204	Sterimol/L: 15.4915

Surface and Volume Properties
Accessible surface: 468.834	Positive charged surface: 318.574	Negative charged surface: 150.259	Volume: 222.125
Hydrophobic surface: 321.727	Hydrophilic surface: 147.107

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.