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MMsINC code: MMs03518584

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

OC(=O)CC(C(=O)N)c1ccccc1

InChI:

InChI=1/C10H11NO3/c11-10(14)8(6-9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.877 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.45079	SlogP: 0.7302	Reactive groups: 0

Topological Properties
Globularity: 0.254354	Sterimol/B1: 3.51958	Sterimol/B2: 3.90168	Sterimol/B3: 3.93417
Sterimol/B4: 5.68411	Sterimol/L: 10.5859

Surface and Volume Properties
Accessible surface: 380.449	Positive charged surface: 230.937	Negative charged surface: 149.512	Volume: 179.875
Hydrophobic surface: 199.919	Hydrophilic surface: 180.53

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03518585
PUBCHEM-ZINC06061943