MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01087637

Type: Ionized
Formula: C₁₄H₈ClN₂O₅-

SMILES:

Clc1cc([N+](=O)[O-])c(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C14H9ClN2O5/c15-8-5-6-11(12(7-8)17(21)22)16-13(18)9-3-1-2-4-10(9)14(19)20/h1-7H,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8618 kcal/mol

Physical Properties
Molecular Weight: 319.68 g/mol	logS: -5.10924	SlogP: 1.864	Reactive groups: 0

Topological Properties
Globularity: 0.0400718	Sterimol/B1: 2.78081	Sterimol/B2: 3.22674	Sterimol/B3: 4.16313
Sterimol/B4: 6.18951	Sterimol/L: 15.7276

Surface and Volume Properties
Accessible surface: 491.412	Positive charged surface: 174.946	Negative charged surface: 316.465	Volume: 257
Hydrophobic surface: 331.317	Hydrophilic surface: 160.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01087636
CHEMSTAR-ZINC04016698