MMsINC Database Search


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MMsINC code: MMs01381022

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₆

SMILES:

Clc1cc(OC)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])c(Cl)cc2)cc1C

InChI:

InChI=1/C17H14Cl2N2O6/c1-9-5-13(15(26-2)7-12(9)19)20-16(22)8-27-17(23)10-3-4-11(18)14(6-10)21(24)25/h3-7H,8H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.101 kcal/mol

Physical Properties
Molecular Weight: 413.213 g/mol	logS: -6.2327	SlogP: 4.01412	Reactive groups: 0

Topological Properties
Globularity: 0.0142325	Sterimol/B1: 1.969	Sterimol/B2: 2.53224	Sterimol/B3: 3.43255
Sterimol/B4: 8.70785	Sterimol/L: 19.5372

Surface and Volume Properties
Accessible surface: 637.501	Positive charged surface: 313.217	Negative charged surface: 324.284	Volume: 335.375
Hydrophobic surface: 480.177	Hydrophilic surface: 157.324

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.