MMsINC Database Search


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MMsINC code: MMs01552668

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(C(OCC(=O)NCc2cc(OC)c(OC)cc2)=O)c(O)cc1

InChI:

InChI=1/C18H18ClNO6/c1-24-15-6-3-11(7-16(15)25-2)9-20-17(22)10-26-18(23)13-8-12(19)4-5-14(13)21/h3-8,21H,9-10H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5522 kcal/mol

Physical Properties
Molecular Weight: 379.796 g/mol	logS: -4.18018	SlogP: 2.8024	Reactive groups: 0

Topological Properties
Globularity: 0.0571744	Sterimol/B1: 2.15549	Sterimol/B2: 3.74489	Sterimol/B3: 5.81896
Sterimol/B4: 7.293	Sterimol/L: 20.4452

Surface and Volume Properties
Accessible surface: 670.37	Positive charged surface: 430.03	Negative charged surface: 240.34	Volume: 335.625
Hydrophobic surface: 518.616	Hydrophilic surface: 151.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.