MMsINC Database Search


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MMsINC code: MMs03335624

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C11H14N2O4/c12-9(5-11(15)16)7-1-3-8(4-2-7)17-6-10(13)14/h1-4,9H,5-6,12H2,(H2,13,14)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3511 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -1.2565	SlogP: 0.1207	Reactive groups: 0

Topological Properties
Globularity: 0.0564413	Sterimol/B1: 2.66964	Sterimol/B2: 3.45844	Sterimol/B3: 3.77128
Sterimol/B4: 4.85612	Sterimol/L: 16.1369

Surface and Volume Properties
Accessible surface: 460.908	Positive charged surface: 294.744	Negative charged surface: 166.164	Volume: 216.25
Hydrophobic surface: 198.169	Hydrophilic surface: 262.739

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.