MMsINC Database Search


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MMsINC code: MMs00043841

Type: Neutral
Formula: C₁₆H₁₂ClNO₆

SMILES:

Clc1cc(c2OCOCc2c1)COc1ccc([N+](=O)[O-])cc1C=O

InChI:

InChI=1/C16H12ClNO6/c17-13-3-11-7-22-9-24-16(11)12(4-13)8-23-15-2-1-14(18(20)21)5-10(15)6-19/h1-6H,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9014 kcal/mol

Physical Properties
Molecular Weight: 349.726 g/mol	logS: -4.75471	SlogP: 4.039	Reactive groups: 1

Topological Properties
Globularity: 0.00946277	Sterimol/B1: 2.39891	Sterimol/B2: 2.77274	Sterimol/B3: 3.36242
Sterimol/B4: 7.78832	Sterimol/L: 16.2624

Surface and Volume Properties
Accessible surface: 552.104	Positive charged surface: 272.199	Negative charged surface: 279.905	Volume: 287.875
Hydrophobic surface: 349.525	Hydrophilic surface: 202.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.