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MMsINC code: MMs02228326

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

OCc1ccc(cc1)C(N)C(O)=O

InChI:

InChI=1/C9H11NO3/c10-8(9(12)13)7-3-1-6(5-11)2-4-7/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6072 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.81666	SlogP: 0.6252	Reactive groups: 0

Topological Properties
Globularity: 0.124097	Sterimol/B1: 2.28807	Sterimol/B2: 2.44696	Sterimol/B3: 4.11255
Sterimol/B4: 4.57033	Sterimol/L: 11.2297

Surface and Volume Properties
Accessible surface: 376.812	Positive charged surface: 237.776	Negative charged surface: 139.036	Volume: 169.5
Hydrophobic surface: 172.442	Hydrophilic surface: 204.37

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

MMs02228327
NCID-ZINC01567265