MMsINC Database Search


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

MMsINC code: MMs00623519

Type: Ionized
Formula: C₁₈H₁₆NO₆-

SMILES:

O(C(=O)CC)c1ccc(cc1)C(=O)Nc1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C18H17NO6/c1-2-17(22)25-15-7-3-12(4-8-15)18(23)19-13-5-9-14(10-6-13)24-11-16(20)21/h3-10H,2,11H2,1H3,(H,19,23)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.549 kcal/mol

Physical Properties
Molecular Weight: 342.327 g/mol	logS: -4.21683	SlogP: 1.383	Reactive groups: 0

Topological Properties
Globularity: 0.020454	Sterimol/B1: 2.47158	Sterimol/B2: 2.54617	Sterimol/B3: 4.23019
Sterimol/B4: 5.9941	Sterimol/L: 21.7324

Surface and Volume Properties
Accessible surface: 622.817	Positive charged surface: 340.702	Negative charged surface: 282.115	Volume: 313.25
Hydrophobic surface: 421.536	Hydrophilic surface: 201.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00623518
CHEMBRIDGE-ZINC00462628