MMsINC Database Search


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MMsINC code: MMs02360475

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

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

InChI:

InChI=1/C9H9NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7H,10H2,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8807 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.37699	SlogP: 0.2812	Reactive groups: 0

Topological Properties
Globularity: 0.088388	Sterimol/B1: 2.76619	Sterimol/B2: 3.24035	Sterimol/B3: 3.42593
Sterimol/B4: 4.34339	Sterimol/L: 10.8861

Surface and Volume Properties
Accessible surface: 359.935	Positive charged surface: 201.563	Negative charged surface: 158.372	Volume: 165.875
Hydrophobic surface: 189.611	Hydrophilic surface: 170.324

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02360476
NCID-ZINC01744989