MMsINC Database Search


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MMsINC code: MMs00050857

Type: Neutral
Formula: C₂₁H₁₃ClF₃NO₅

SMILES:

ClCc1ccc(cc1)C(Oc1ccccc1Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)=O

InChI:

InChI=1/C21H13ClF3NO5/c22-12-13-5-7-14(8-6-13)20(27)31-19-4-2-1-3-18(19)30-17-10-9-15(21(23,24)25)11-16(17)26(28)29/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.496 kcal/mol

Physical Properties
Molecular Weight: 451.784 g/mol	logS: -7.86727	SlogP: 6.9418	Reactive groups: 1

Topological Properties
Globularity: 0.160423	Sterimol/B1: 2.75015	Sterimol/B2: 3.7593	Sterimol/B3: 5.03151
Sterimol/B4: 10.275	Sterimol/L: 15.2811

Surface and Volume Properties
Accessible surface: 661.88	Positive charged surface: 250.58	Negative charged surface: 411.3	Volume: 363.125
Hydrophobic surface: 389.161	Hydrophilic surface: 272.719

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

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

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Ions/Tautomers related molecules: no related molecules available.