MMsINC Database Search


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MMsINC code: MMs02577144

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)COc2ccc(Cl)cc2)C)c(OC)cc1

InChI:

InChI=1/C18H17Cl2NO5/c1-11(18(23)21-15-9-13(20)5-8-16(15)24-2)26-17(22)10-25-14-6-3-12(19)4-7-14/h3-9,11H,10H2,1-2H3,(H,21,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.692 kcal/mol

Physical Properties
Molecular Weight: 398.242 g/mol	logS: -5.68603	SlogP: 3.9512	Reactive groups: 1

Topological Properties
Globularity: 0.0515855	Sterimol/B1: 2.10856	Sterimol/B2: 3.57503	Sterimol/B3: 6.29268
Sterimol/B4: 7.37358	Sterimol/L: 20.1408

Surface and Volume Properties
Accessible surface: 676.529	Positive charged surface: 348.98	Negative charged surface: 327.549	Volume: 342.375
Hydrophobic surface: 569.758	Hydrophilic surface: 106.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.