MMsINC Database Search


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MMsINC code: MMs00170718

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₇

SMILES:

Clc1cc(Cl)ccc1Oc1cc(C(OC)=O)c([N+](=O)[O-])cc1C(OC)=O

InChI:

InChI=1/C16H11Cl2NO7/c1-24-15(20)9-7-14(26-13-4-3-8(17)5-11(13)18)10(16(21)25-2)6-12(9)19(22)23/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.047 kcal/mol

Physical Properties
Molecular Weight: 400.17 g/mol	logS: -6.18986	SlogP: 4.2671	Reactive groups: 0

Topological Properties
Globularity: 0.0937721	Sterimol/B1: 3.86028	Sterimol/B2: 4.42383	Sterimol/B3: 5.23221
Sterimol/B4: 7.25835	Sterimol/L: 14.7536

Surface and Volume Properties
Accessible surface: 593.942	Positive charged surface: 300.491	Negative charged surface: 293.451	Volume: 314.75
Hydrophobic surface: 462.215	Hydrophilic surface: 131.727

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.