MMsINC Database Search


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MMsINC code: MMs01587812

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₆

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(OCc1cc(Cl)cc2c1OCOC2)=O

InChI:

InChI=1/C16H11Cl2NO6/c17-11-1-2-13(14(5-11)19(21)22)16(20)24-7-10-4-12(18)3-9-6-23-8-25-15(9)10/h1-5H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0874 kcal/mol

Physical Properties
Molecular Weight: 384.171 g/mol	logS: -5.81424	SlogP: 4.6579	Reactive groups: 0

Topological Properties
Globularity: 0.0117023	Sterimol/B1: 2.61764	Sterimol/B2: 3.04424	Sterimol/B3: 4.30551
Sterimol/B4: 6.75448	Sterimol/L: 16.7494

Surface and Volume Properties
Accessible surface: 579.537	Positive charged surface: 250.948	Negative charged surface: 328.589	Volume: 304.875
Hydrophobic surface: 423.609	Hydrophilic surface: 155.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.