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COMGENEX-ZINC06687838

MMsINC code: MMs01182357

Type: Ionized
Formula: C₁₉H₁₆FN₂O₄-

SMILES:

Fc1cc(ccc1)C1=NOC(C1)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H17FN2O4/c20-14-8-4-7-13(10-14)15-11-17(26-22-15)18(23)21-16(19(24)25)9-12-5-2-1-3-6-12/h1-8,10,16-17H,9,11H2,(H,21,23)(H,24,25)/p-1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1021 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.345 g/mol	logS: -4.50131	SlogP: 0.79607	Reactive groups: 0

Topological Properties
Globularity: 0.0899572	Sterimol/B1: 2.49656	Sterimol/B2: 3.60509	Sterimol/B3: 4.13613
Sterimol/B4: 8.11861	Sterimol/L: 16.0208

Surface and Volume Properties
Accessible surface: 589.523	Positive charged surface: 288.22	Negative charged surface: 301.303	Volume: 321.25
Hydrophobic surface: 439.765	Hydrophilic surface: 149.758

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01182356
COMGENEX-ZINC06687838