MMsINC Database Search


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MMsINC code: MMs02334091

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

Oc1cc(ccc1N)C(=O)CC(N)C(O)=O

InChI:

InChI=1/C10H12N2O4/c11-6-2-1-5(3-9(6)14)8(13)4-7(12)10(15)16/h1-3,7,14H,4,11-12H2,(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9434 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -0.61784	SlogP: -0.0409	Reactive groups: 0

Topological Properties
Globularity: 0.0417531	Sterimol/B1: 2.92453	Sterimol/B2: 2.9442	Sterimol/B3: 3.03631
Sterimol/B4: 4.75565	Sterimol/L: 13.3199

Surface and Volume Properties
Accessible surface: 423.364	Positive charged surface: 265.958	Negative charged surface: 157.406	Volume: 198
Hydrophobic surface: 151.559	Hydrophilic surface: 271.805

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.