MMsINC Database Search


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MMsINC code: MMs03447469

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)c1ccccc1N(CC(O)=O)CC

InChI:

InChI=1/C11H13NO4/c1-2-12(7-10(13)14)9-6-4-3-5-8(9)11(15)16/h3-6H,2,7H2,1H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.843 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.60474	SlogP: 1.2957	Reactive groups: 0

Topological Properties
Globularity: 0.343119	Sterimol/B1: 2.45217	Sterimol/B2: 4.85138	Sterimol/B3: 4.94702
Sterimol/B4: 6.10315	Sterimol/L: 11.8384

Surface and Volume Properties
Accessible surface: 412.242	Positive charged surface: 261.323	Negative charged surface: 150.919	Volume: 205.5
Hydrophobic surface: 218.296	Hydrophilic surface: 193.946

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