MMsINC Database Search


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

MMsINC code: MMs00766291

Type: Ionized
Formula: C₁₈H₁₅NO₅-2

SMILES:

O=C([O-])c1ccccc1NC(=O)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H17NO5/c20-16(19-15-9-5-4-8-14(15)18(23)24)10-13(11-17(21)22)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/p-2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8575 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -3.54088	SlogP: 0.3025	Reactive groups: 0

Topological Properties
Globularity: 0.17124	Sterimol/B1: 2.48052	Sterimol/B2: 3.42692	Sterimol/B3: 5.01932
Sterimol/B4: 8.9561	Sterimol/L: 13.6776

Surface and Volume Properties
Accessible surface: 563.319	Positive charged surface: 269.359	Negative charged surface: 293.96	Volume: 300.125
Hydrophobic surface: 370.048	Hydrophilic surface: 193.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

Parent related molecule:

MMs00766290
CHEMBRIDGE-ZINC04200107