MMsINC Database Search


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MMsINC code: MMs01585596

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1cc(O)c(cc1)C(OC(C(=O)Nc1cc2OCCOc2cc1)C)=O

InChI:

InChI=1/C18H16ClNO6/c1-10(26-18(23)13-4-2-11(19)8-14(13)21)17(22)20-12-3-5-15-16(9-12)25-7-6-24-15/h2-5,8-10,21H,6-7H2,1H3,(H,20,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.679 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -4.71219	SlogP: 3.0008	Reactive groups: 0

Topological Properties
Globularity: 0.0318355	Sterimol/B1: 2.15213	Sterimol/B2: 2.43102	Sterimol/B3: 4.5962
Sterimol/B4: 7.0654	Sterimol/L: 19.8377

Surface and Volume Properties
Accessible surface: 630.186	Positive charged surface: 368.924	Negative charged surface: 261.262	Volume: 324.5
Hydrophobic surface: 483.731	Hydrophilic surface: 146.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.