MMsINC Database Search


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MMsINC code: MMs01346797

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1cccc(Cl)c1CC(Oc1ccc(cc1)C(OC)=O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9047 kcal/mol

Physical Properties
Molecular Weight: 339.174 g/mol	logS: -5.41072	SlogP: 3.92807	Reactive groups: 0

Topological Properties
Globularity: 0.076572	Sterimol/B1: 2.69495	Sterimol/B2: 4.12375	Sterimol/B3: 4.86623
Sterimol/B4: 4.92542	Sterimol/L: 16.7549

Surface and Volume Properties
Accessible surface: 554.997	Positive charged surface: 282.148	Negative charged surface: 272.85	Volume: 288.375
Hydrophobic surface: 489.298	Hydrophilic surface: 65.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.