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IBS-ZINC01305381

MMsINC code: MMs01766793

Type: Ionized
Formula: C₂₁H₁₇FNO₄-

SMILES:

Fc1ccc(cc1)C(CCNC(=O)c1ccccc1C(=O)[O-])c1occc1

InChI:

InChI=1/C21H18FNO4/c22-15-9-7-14(8-10-15)16(19-6-3-13-27-19)11-12-23-20(24)17-4-1-2-5-18(17)21(25)26/h1-10,13,16H,11-12H2,(H,23,24)(H,25,26)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2932 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.368 g/mol	logS: -5.48101	SlogP: 2.7342	Reactive groups: 0

Topological Properties
Globularity: 0.0951573	Sterimol/B1: 3.15836	Sterimol/B2: 3.5933	Sterimol/B3: 5.02142
Sterimol/B4: 7.47696	Sterimol/L: 15.9253

Surface and Volume Properties
Accessible surface: 627.02	Positive charged surface: 311.594	Negative charged surface: 315.426	Volume: 340.25
Hydrophobic surface: 521.469	Hydrophilic surface: 105.551

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

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Parent related molecule:

MMs01766792
IBS-ZINC01305381