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AURORAFEINCHEMIE-ZINC04871852

MMsINC code: MMs00471641

Type: Ionized
Formula: C₁₉H₁₄FN₂O₃-

SMILES:

Fc1cc2c([nH]c(C(=O)[O-])c2NC(=O)C2CC2c2ccccc2)cc1

InChI:

InChI=1/C19H15FN2O3/c20-11-6-7-15-14(8-11)16(17(21-15)19(24)25)22-18(23)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13,21H,9H2,(H,22,23)(H,24,25)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8006 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 337.33 g/mol	logS: -4.36564	SlogP: 2.4127	Reactive groups: 0

Topological Properties
Globularity: 0.154	Sterimol/B1: 2.85514	Sterimol/B2: 3.24363	Sterimol/B3: 5.24029
Sterimol/B4: 8.04757	Sterimol/L: 12.6627

Surface and Volume Properties
Accessible surface: 549.313	Positive charged surface: 285.975	Negative charged surface: 258.026	Volume: 303
Hydrophobic surface: 415.973	Hydrophilic surface: 133.34

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

MMs00471640
AURORAFEINCHEMIE-ZINC04871852