MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02274829

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

OC(=O)c1ccc(cc1)C(N)C(O)=O

InChI:

InChI=1/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)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)=51.3267 kcal/mol

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

Topological Properties
Globularity: 0.128457	Sterimol/B1: 2.43387	Sterimol/B2: 2.67497	Sterimol/B3: 4.14543
Sterimol/B4: 4.6657	Sterimol/L: 11.469

Surface and Volume Properties
Accessible surface: 372.533	Positive charged surface: 211.8	Negative charged surface: 160.733	Volume: 170.625
Hydrophobic surface: 134.334	Hydrophilic surface: 238.199

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02274830
NCID-ZINC01629225