MMsINC Database Search


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MMsINC code: MMs01552704

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₅

SMILES:

Clc1cc(C(OC(C(=O)Nc2cc(Cl)ccc2OC)C)=O)c(O)cc1

InChI:

InChI=1/C17H15Cl2NO5/c1-9(25-17(23)12-7-10(18)3-5-14(12)21)16(22)20-13-8-11(19)4-6-15(13)24-2/h3-9,21H,1-2H3,(H,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4703 kcal/mol

Physical Properties
Molecular Weight: 384.215 g/mol	logS: -5.24726	SlogP: 3.8916	Reactive groups: 0

Topological Properties
Globularity: 0.0398139	Sterimol/B1: 2.26704	Sterimol/B2: 3.12061	Sterimol/B3: 4.54674
Sterimol/B4: 8.47362	Sterimol/L: 16.8996

Surface and Volume Properties
Accessible surface: 631.184	Positive charged surface: 325.986	Negative charged surface: 305.198	Volume: 325.875
Hydrophobic surface: 501.481	Hydrophilic surface: 129.703

Pharmacophoric Properties
Hydrogen bond donors: 2	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.