MMsINC Database Search


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

MMsINC code: MMs01309406

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(c1ccc(cc1)C)c1ccc(OCC(=O)NC(C(=O)[O-])C)cc1

InChI:

InChI=1/C18H19NO5/c1-12-3-5-15(6-4-12)24-16-9-7-14(8-10-16)23-11-17(20)19-13(2)18(21)22/h3-10,13H,11H2,1-2H3,(H,19,20)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5169 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -4.44796	SlogP: 1.42072	Reactive groups: 0

Topological Properties
Globularity: 0.0343409	Sterimol/B1: 2.5274	Sterimol/B2: 3.23261	Sterimol/B3: 4.14071
Sterimol/B4: 5.70466	Sterimol/L: 20.4706

Surface and Volume Properties
Accessible surface: 609.53	Positive charged surface: 349.776	Negative charged surface: 259.754	Volume: 311.375
Hydrophobic surface: 456.12	Hydrophilic surface: 153.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01309405
ENAMINE-ZINC03215218