MMsINC Database Search


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MMsINC code: MMs01655514

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(C(OCC(=O)c2cc(OC)ccc2OC)=O)c(OC)cc1N

InChI:

InChI=1/C18H18ClNO6/c1-23-10-4-5-16(24-2)11(6-10)15(21)9-26-18(22)12-7-13(19)14(20)8-17(12)25-3/h4-8H,9,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.356 kcal/mol

Physical Properties
Molecular Weight: 379.796 g/mol	logS: -4.47217	SlogP: 2.9877	Reactive groups: 0

Topological Properties
Globularity: 0.00608252	Sterimol/B1: 2.3744	Sterimol/B2: 2.38847	Sterimol/B3: 2.56506
Sterimol/B4: 9.05783	Sterimol/L: 17.5543

Surface and Volume Properties
Accessible surface: 642.36	Positive charged surface: 445.533	Negative charged surface: 196.827	Volume: 336.5
Hydrophobic surface: 509.161	Hydrophilic surface: 133.199

Pharmacophoric Properties
Hydrogen bond donors: 1	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.