MMsINC Database Search


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MMsINC code: MMs02693748

Type: Neutral
Formula: C₁₆H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OC(C(Oc1ccc(OC)cc1)=O)C

InChI:

InChI=1/C16H14Cl2O4/c1-10(21-15-8-3-11(17)9-14(15)18)16(19)22-13-6-4-12(20-2)5-7-13/h3-10H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3092 kcal/mol

Physical Properties
Molecular Weight: 341.19 g/mol	logS: -5.42193	SlogP: 4.3749	Reactive groups: 0

Topological Properties
Globularity: 0.0473415	Sterimol/B1: 2.13302	Sterimol/B2: 3.71948	Sterimol/B3: 4.02123
Sterimol/B4: 6.33385	Sterimol/L: 19.3608

Surface and Volume Properties
Accessible surface: 575.073	Positive charged surface: 289.78	Negative charged surface: 285.293	Volume: 296
Hydrophobic surface: 515.987	Hydrophilic surface: 59.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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.