MMsINC Database Search


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MMsINC code: MMs02154497

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₆

SMILES:

Clc1cc(ccc1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(OCC)=O

InChI:

InChI=1/C16H11Cl2NO6/c1-2-24-15(20)9-3-6-14(12(18)7-9)25-16(21)11-5-4-10(17)8-13(11)19(22)23/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9634 kcal/mol

Physical Properties
Molecular Weight: 384.171 g/mol	logS: -6.46669	SlogP: 4.2975	Reactive groups: 0

Topological Properties
Globularity: 0.028628	Sterimol/B1: 2.49597	Sterimol/B2: 3.67763	Sterimol/B3: 3.99945
Sterimol/B4: 5.64255	Sterimol/L: 19.7874

Surface and Volume Properties
Accessible surface: 592.349	Positive charged surface: 245.783	Negative charged surface: 346.566	Volume: 308.375
Hydrophobic surface: 441.514	Hydrophilic surface: 150.835

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.