MMsINC Database Search


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MMsINC code: MMs02650712

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

O(CC(O)CNC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C11H16N2O3/c1-8-2-4-10(5-3-8)16-7-9(14)6-13-11(12)15/h2-5,9,14H,6-7H2,1H3,(H3,12,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6987 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -1.82642	SlogP: 0.40302	Reactive groups: 0

Topological Properties
Globularity: 0.0204418	Sterimol/B1: 2.49938	Sterimol/B2: 3.02587	Sterimol/B3: 3.23943
Sterimol/B4: 4.72315	Sterimol/L: 16.6821

Surface and Volume Properties
Accessible surface: 475.809	Positive charged surface: 315.341	Negative charged surface: 160.468	Volume: 218.5
Hydrophobic surface: 296.272	Hydrophilic surface: 179.537

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.