MMsINC Database Search


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MMsINC code: MMs03005487

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1)=O

InChI:

InChI=1/C20H17ClN2O6/c1-4-28-20(25)18-11(2)22(3)17-8-6-13(10-15(17)18)29-19(24)14-9-12(23(26)27)5-7-16(14)21/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.596 kcal/mol

Physical Properties
Molecular Weight: 416.817 g/mol	logS: -6.2297	SlogP: 4.80342	Reactive groups: 0

Topological Properties
Globularity: 0.0835723	Sterimol/B1: 2.52422	Sterimol/B2: 3.7563	Sterimol/B3: 6.3909
Sterimol/B4: 10.3065	Sterimol/L: 16.9358

Surface and Volume Properties
Accessible surface: 686.029	Positive charged surface: 345.005	Negative charged surface: 334.771	Volume: 361
Hydrophobic surface: 519.903	Hydrophilic surface: 166.126

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.