MMsINC Database Search


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MMsINC code: MMs02161258

Type: Neutral
Formula: C₁₄H₉ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(Oc1ccc(cc1[N+](=O)[O-])C)=O

InChI:

InChI=1/C14H9ClN2O6/c1-8-2-5-13(12(6-8)17(21)22)23-14(18)10-4-3-9(15)7-11(10)16(19)20/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.499 kcal/mol

Physical Properties
Molecular Weight: 336.687 g/mol	logS: -6.28761	SlogP: 3.68402	Reactive groups: 0

Topological Properties
Globularity: 0.036681	Sterimol/B1: 3.00337	Sterimol/B2: 3.13157	Sterimol/B3: 4.53202
Sterimol/B4: 5.54875	Sterimol/L: 16.3459

Surface and Volume Properties
Accessible surface: 511.225	Positive charged surface: 183.346	Negative charged surface: 327.88	Volume: 266.25
Hydrophobic surface: 362.02	Hydrophilic surface: 149.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.