MMsINC Database Search


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MMsINC code: MMs03495288

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₅

SMILES:

Clc1c(Cl)c(O)ccc1Oc1ccc(OC(C(OC)=O)C)cc1

InChI:

InChI=1/C16H14Cl2O5/c1-9(16(20)21-2)22-10-3-5-11(6-4-10)23-13-8-7-12(19)14(17)15(13)18/h3-9,19H,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.136 kcal/mol

Physical Properties
Molecular Weight: 357.189 g/mol	logS: -5.05998	SlogP: 4.4316	Reactive groups: 0

Topological Properties
Globularity: 0.0533868	Sterimol/B1: 2.28401	Sterimol/B2: 3.03373	Sterimol/B3: 4.65766
Sterimol/B4: 6.28896	Sterimol/L: 18.9012

Surface and Volume Properties
Accessible surface: 581.017	Positive charged surface: 312.908	Negative charged surface: 268.109	Volume: 301
Hydrophobic surface: 472.534	Hydrophilic surface: 108.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.