MMsINC Database Search


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MMsINC code: MMs01552714

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₇

SMILES:

Clc1cc(C(OCC(=O)NC(=O)Nc2cc3OCCOc3cc2)=O)c(O)cc1

InChI:

InChI=1/C18H15ClN2O7/c19-10-1-3-13(22)12(7-10)17(24)28-9-16(23)21-18(25)20-11-2-4-14-15(8-11)27-6-5-26-14/h1-4,7-8,22H,5-6,9H2,(H2,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7322 kcal/mol

Physical Properties
Molecular Weight: 406.778 g/mol	logS: -4.61351	SlogP: 2.3219	Reactive groups: 0

Topological Properties
Globularity: 0.0126046	Sterimol/B1: 2.15424	Sterimol/B2: 4.28176	Sterimol/B3: 4.55871
Sterimol/B4: 5.23294	Sterimol/L: 21.4721

Surface and Volume Properties
Accessible surface: 654.92	Positive charged surface: 393.383	Negative charged surface: 261.537	Volume: 335.75
Hydrophobic surface: 460.566	Hydrophilic surface: 194.354

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.