MMsINC Database Search


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MMsINC code: MMs02568983

Type: Neutral
Formula: C₁₆H₁₀ClNO₅

SMILES:

ClC1=COc2c(ccc(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O

InChI:

InChI=1/C16H10ClNO5/c17-14-9-23-15-7-12(5-6-13(15)16(14)19)22-8-10-1-3-11(4-2-10)18(20)21/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2434 kcal/mol

Physical Properties
Molecular Weight: 331.711 g/mol	logS: -5.92113	SlogP: 4.2044	Reactive groups: 1

Topological Properties
Globularity: 0.0453721	Sterimol/B1: 2.42184	Sterimol/B2: 3.74472	Sterimol/B3: 4.34207
Sterimol/B4: 4.81597	Sterimol/L: 18.8683

Surface and Volume Properties
Accessible surface: 540.495	Positive charged surface: 209.63	Negative charged surface: 330.865	Volume: 277.25
Hydrophobic surface: 411.618	Hydrophilic surface: 128.877

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.