MMsINC Database Search


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MMsINC code: MMs01318141

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₆

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(OC)ccc2OC)=O)c(OC)cc1N

InChI:

InChI=1/C18H19ClN2O6/c1-24-10-4-5-15(25-2)14(6-10)21-17(22)9-27-18(23)11-7-12(19)13(20)8-16(11)26-3/h4-8H,9,20H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.577 kcal/mol

Physical Properties
Molecular Weight: 394.811 g/mol	logS: -4.36935	SlogP: 2.7435	Reactive groups: 0

Topological Properties
Globularity: 0.0149982	Sterimol/B1: 2.32112	Sterimol/B2: 2.54335	Sterimol/B3: 3.69507
Sterimol/B4: 9.20345	Sterimol/L: 17.5172

Surface and Volume Properties
Accessible surface: 662.043	Positive charged surface: 469.235	Negative charged surface: 192.807	Volume: 346.625
Hydrophobic surface: 513.462	Hydrophilic surface: 148.581

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.