MMsINC Database Search


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MMsINC code: MMs01585539

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1cc(O)c(cc1)C(OCC(=O)Nc1cc2OCCCOc2cc1)=O

InChI:

InChI=1/C18H16ClNO6/c19-11-2-4-13(14(21)8-11)18(23)26-10-17(22)20-12-3-5-15-16(9-12)25-7-1-6-24-15/h2-5,8-9,21H,1,6-7,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.666 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -4.58675	SlogP: 3.0024	Reactive groups: 0

Topological Properties
Globularity: 0.0137047	Sterimol/B1: 2.52898	Sterimol/B2: 3.49524	Sterimol/B3: 3.68705
Sterimol/B4: 4.76949	Sterimol/L: 20.6316

Surface and Volume Properties
Accessible surface: 622.156	Positive charged surface: 377.757	Negative charged surface: 244.399	Volume: 324
Hydrophobic surface: 480.614	Hydrophilic surface: 141.542

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.