MMsINC Database Search


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MMsINC code: MMs01296346

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

O(c1c(n(nc1C)-c1ccc(cc1)C(=O)[O-])C)c1ccccc1O

InChI:

InChI=1/C18H16N2O4/c1-11-17(24-16-6-4-3-5-15(16)21)12(2)20(19-11)14-9-7-13(8-10-14)18(22)23/h3-10,21H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2945 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -3.81618	SlogP: 2.35054	Reactive groups: 0

Topological Properties
Globularity: 0.0780754	Sterimol/B1: 2.06778	Sterimol/B2: 3.48419	Sterimol/B3: 4.173
Sterimol/B4: 8.2232	Sterimol/L: 16.4811

Surface and Volume Properties
Accessible surface: 559.399	Positive charged surface: 283.444	Negative charged surface: 275.955	Volume: 302.625
Hydrophobic surface: 413.641	Hydrophilic surface: 145.758

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

MMs01296345
ENAMINE-ZINC03177570