MMsINC Database Search


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

MMsINC code: MMs00802229

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

OC(=O)c1ccc(NC(=O)CC(CC(O)=O)c2ccccc2)cc1

InChI:

InChI=1/C18H17NO5/c20-16(19-15-8-6-13(7-9-15)18(23)24)10-14(11-17(21)22)12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2391 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.01998	SlogP: 2.9719	Reactive groups: 0

Topological Properties
Globularity: 0.045984	Sterimol/B1: 3.31157	Sterimol/B2: 3.58166	Sterimol/B3: 3.8311
Sterimol/B4: 6.8698	Sterimol/L: 17.9112

Surface and Volume Properties
Accessible surface: 575.882	Positive charged surface: 335.586	Negative charged surface: 240.296	Volume: 301.25
Hydrophobic surface: 356.823	Hydrophilic surface: 219.059

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

MMs00802230
CHEMBRIDGE-ZINC04845808