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VITASM-ZINC04672040

MMsINC code: MMs03954629

Type: Ionized
Formula: C₂₂H₂₀FN₂O₄-

SMILES:

Fc1ccc(cc1)C(OC)(C(Oc1nc(cc(n1)C)C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C22H21FN2O4/c1-14-13-15(2)25-21(24-14)29-19(20(26)27)22(28-3,16-7-5-4-6-8-16)17-9-11-18(23)12-10-17/h4-13,19H,1-3H3,(H,26,27)/p-1/t19-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0973 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.41 g/mol	logS: -5.79635	SlogP: 2.63154	Reactive groups: 0

Topological Properties
Globularity: 0.231594	Sterimol/B1: 2.7373	Sterimol/B2: 2.82449	Sterimol/B3: 6.70497
Sterimol/B4: 8.3727	Sterimol/L: 14.6741

Surface and Volume Properties
Accessible surface: 646.624	Positive charged surface: 378.865	Negative charged surface: 267.76	Volume: 370
Hydrophobic surface: 577.295	Hydrophilic surface: 69.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03954628
VITASM-ZINC04672040