MMsINC Database Search


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MMsINC code: MMs01552712

Type: Neutral
Formula: C₁₈H₁₆ClNO₆

SMILES:

Clc1cc(C(OC(C(=O)NCc2cc3OCOc3cc2)C)=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7497 kcal/mol

Physical Properties
Molecular Weight: 377.78 g/mol	logS: -4.36173	SlogP: 2.9024	Reactive groups: 0

Topological Properties
Globularity: 0.0527528	Sterimol/B1: 2.10767	Sterimol/B2: 4.25496	Sterimol/B3: 4.91462
Sterimol/B4: 5.97917	Sterimol/L: 19.4779

Surface and Volume Properties
Accessible surface: 636.108	Positive charged surface: 360.892	Negative charged surface: 275.216	Volume: 324.625
Hydrophobic surface: 447.202	Hydrophilic surface: 188.906

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.