MMsINC Database Search


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MMsINC code: MMs02230319

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

Oc1ccc(cc1)CC(N)C(=O)NCC(O)=O

InChI:

InChI=1/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6077 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -0.91773	SlogP: -0.53723	Reactive groups: 0

Topological Properties
Globularity: 0.0383646	Sterimol/B1: 2.7971	Sterimol/B2: 3.03447	Sterimol/B3: 3.04813
Sterimol/B4: 5.43916	Sterimol/L: 15.429

Surface and Volume Properties
Accessible surface: 463.686	Positive charged surface: 292.23	Negative charged surface: 171.456	Volume: 218.25
Hydrophobic surface: 216.701	Hydrophilic surface: 246.985

Pharmacophoric Properties
Hydrogen bond donors: 5	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.