MMsINC Database Search


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MMsINC code: MMs00656610

Type: Ionized
Formula: C₁₈H₁₃N₂O₅-

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)CC(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C18H14N2O5/c21-15(19-12-7-5-11(6-8-12)9-16(22)23)10-20-17(24)13-3-1-2-4-14(13)18(20)25/h1-8H,9-10H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6914 kcal/mol

Physical Properties
Molecular Weight: 337.311 g/mol	logS: -4.22248	SlogP: 0.21367	Reactive groups: 0

Topological Properties
Globularity: 0.0543595	Sterimol/B1: 2.98249	Sterimol/B2: 3.21198	Sterimol/B3: 4.91271
Sterimol/B4: 5.39455	Sterimol/L: 18.3289

Surface and Volume Properties
Accessible surface: 570.714	Positive charged surface: 285.528	Negative charged surface: 285.186	Volume: 301.125
Hydrophobic surface: 362.509	Hydrophilic surface: 208.205

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:

MMs00656609
CHEMBRIDGE-ZINC01064382