MMsINC Database Search


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MMsINC code: MMs00751914

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₆

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2919 kcal/mol

Physical Properties
Molecular Weight: 412.225 g/mol	logS: -4.92276	SlogP: 4.1875	Reactive groups: 0

Topological Properties
Globularity: 0.0139524	Sterimol/B1: 2.34609	Sterimol/B2: 3.73471	Sterimol/B3: 3.98444
Sterimol/B4: 6.52235	Sterimol/L: 21.5547

Surface and Volume Properties
Accessible surface: 667.553	Positive charged surface: 329.732	Negative charged surface: 337.822	Volume: 342.375
Hydrophobic surface: 430.942	Hydrophilic surface: 236.611

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00751915
CHEMBRIDGE-ZINC03004927