MMsINC Database Search


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MMsINC code: MMs00993906

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₃

SMILES:

Clc1cc(C(=O)Nc2ccc(cc2)-c2oc3c(n2)cc(Cl)cc3)c(OC)cc1

InChI:

InChI=1/C21H14Cl2N2O3/c1-27-18-8-4-13(22)10-16(18)20(26)24-15-6-2-12(3-7-15)21-25-17-11-14(23)5-9-19(17)28-21/h2-11H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.485 kcal/mol

Physical Properties
Molecular Weight: 413.26 g/mol	logS: -8.1895	SlogP: 6.0625	Reactive groups: 0

Topological Properties
Globularity: 0.0114581	Sterimol/B1: 2.29531	Sterimol/B2: 2.42043	Sterimol/B3: 3.58736
Sterimol/B4: 8.41785	Sterimol/L: 20.8282

Surface and Volume Properties
Accessible surface: 657.628	Positive charged surface: 327.268	Negative charged surface: 330.36	Volume: 356
Hydrophobic surface: 582.632	Hydrophilic surface: 74.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.