MMsINC Database Search


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MMsINC code: MMs02105013

Type: Neutral
Formula: C₂₁H₁₄ClF₃N₂O₃

SMILES:

Clc1cc(cnc1Oc1cc2n3c(C=CC=C3)c(c2cc1)C(OCC)=O)C(F)(F)F

InChI:

InChI=1/C21H14ClF3N2O3/c1-2-29-20(28)18-14-7-6-13(10-17(14)27-8-4-3-5-16(18)27)30-19-15(22)9-12(11-26-19)21(23,24)25/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9913 kcal/mol

Physical Properties
Molecular Weight: 434.801 g/mol	logS: -5.95811	SlogP: 6.4865	Reactive groups: 0

Topological Properties
Globularity: 0.0881059	Sterimol/B1: 2.26771	Sterimol/B2: 3.45262	Sterimol/B3: 5.17229
Sterimol/B4: 10.2323	Sterimol/L: 16.3075

Surface and Volume Properties
Accessible surface: 669.007	Positive charged surface: 291.163	Negative charged surface: 372.16	Volume: 357.625
Hydrophobic surface: 503.434	Hydrophilic surface: 165.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.