MMsINC Database Search


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MMsINC code: MMs00603609

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C16H12Cl2O4/c1-10(19)11-2-5-13(6-3-11)22-16(20)9-21-15-7-4-12(17)8-14(15)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8745 kcal/mol

Physical Properties
Molecular Weight: 339.174 g/mol	logS: -5.35661	SlogP: 4.1804	Reactive groups: 0

Topological Properties
Globularity: 0.0355806	Sterimol/B1: 2.64734	Sterimol/B2: 3.54769	Sterimol/B3: 4.22391
Sterimol/B4: 4.76717	Sterimol/L: 19.5629

Surface and Volume Properties
Accessible surface: 569.146	Positive charged surface: 247.854	Negative charged surface: 321.292	Volume: 289.75
Hydrophobic surface: 490.026	Hydrophilic surface: 79.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.