MMsINC Database Search


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MMsINC code: MMs00605862

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(cc1OCC)C=O)=O

InChI:

InChI=1/C16H12Cl2O4/c1-2-21-15-7-10(9-19)3-6-14(15)22-16(20)12-5-4-11(17)8-13(12)18/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6884 kcal/mol

Physical Properties
Molecular Weight: 339.174 g/mol	logS: -5.35122	SlogP: 4.4238	Reactive groups: 1

Topological Properties
Globularity: 0.0868653	Sterimol/B1: 2.36316	Sterimol/B2: 3.60848	Sterimol/B3: 5.08283
Sterimol/B4: 8.5629	Sterimol/L: 16.5195

Surface and Volume Properties
Accessible surface: 562.28	Positive charged surface: 273.833	Negative charged surface: 288.447	Volume: 289.125
Hydrophobic surface: 457.557	Hydrophilic surface: 104.723

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.