MMsINC Database Search


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MMsINC code: MMs01106543

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₆

SMILES:

Clc1cc(Cl)ccc1OCCCC(OCC(=O)c1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C18H15Cl2NO6/c19-13-5-8-17(15(20)10-13)26-9-1-2-18(23)27-11-16(22)12-3-6-14(7-4-12)21(24)25/h3-8,10H,1-2,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3088 kcal/mol

Physical Properties
Molecular Weight: 412.225 g/mol	logS: -6.28518	SlogP: 4.4867	Reactive groups: 1

Topological Properties
Globularity: 0.00431664	Sterimol/B1: 2.3731	Sterimol/B2: 2.37853	Sterimol/B3: 2.54035
Sterimol/B4: 6.6533	Sterimol/L: 24.1153

Surface and Volume Properties
Accessible surface: 673.992	Positive charged surface: 287.532	Negative charged surface: 386.46	Volume: 342.75
Hydrophobic surface: 515.326	Hydrophilic surface: 158.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.