MMsINC Database Search


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

PUBCHEM-ZINC05138088

MMsINC code: MMs03210082

Type: Ionized
Formula: C₁₉H₁₇N₂O₅-

SMILES:

Oc1cc(-n2cc(c3c2cccc3)CC(NC(=O)C)C(=O)[O-])ccc1O

InChI:

InChI=1/C19H18N2O5/c1-11(22)20-15(19(25)26)8-12-10-21(16-5-3-2-4-14(12)16)13-6-7-17(23)18(24)9-13/h2-7,9-10,15,23-24H,8H2,1H3,(H,20,22)(H,25,26)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5808 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.354 g/mol	logS: -3.14	SlogP: 0.83877	Reactive groups: 0

Topological Properties
Globularity: 0.159077	Sterimol/B1: 2.359	Sterimol/B2: 4.7571	Sterimol/B3: 6.05782
Sterimol/B4: 6.88712	Sterimol/L: 15.2783

Surface and Volume Properties
Accessible surface: 566.643	Positive charged surface: 310.264	Negative charged surface: 253.573	Volume: 325.375
Hydrophobic surface: 353.233	Hydrophilic surface: 213.41

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03210081
PUBCHEM-ZINC05138088