MMsINC Database Search


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MMsINC code: MMs02257502

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

OC(=O)c1ccccc1C(N)C(O)=O

InChI:

InChI=1/C9H9NO4/c10-7(9(13)14)5-3-1-2-4-6(5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0851 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.01504	SlogP: 0.5647	Reactive groups: 0

Topological Properties
Globularity: 0.181448	Sterimol/B1: 2.48723	Sterimol/B2: 2.8686	Sterimol/B3: 3.43559
Sterimol/B4: 6.86708	Sterimol/L: 9.74501

Surface and Volume Properties
Accessible surface: 361.679	Positive charged surface: 211.245	Negative charged surface: 150.434	Volume: 168.875
Hydrophobic surface: 155.182	Hydrophilic surface: 206.497

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

MMs02257503
NCID-ZINC01605239