MMsINC Database Search


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MMsINC code: MMs02694333

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C16H12Cl2O3/c1-2-15(19)10-3-6-12(7-4-10)21-16(20)13-8-5-11(17)9-14(13)18/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4685 kcal/mol

Physical Properties
Molecular Weight: 323.175 g/mol	logS: -5.48156	SlogP: 4.8053	Reactive groups: 0

Topological Properties
Globularity: 0.0386146	Sterimol/B1: 3.3775	Sterimol/B2: 3.51199	Sterimol/B3: 3.54884
Sterimol/B4: 4.36246	Sterimol/L: 18.8127

Surface and Volume Properties
Accessible surface: 546.915	Positive charged surface: 250.15	Negative charged surface: 296.765	Volume: 282
Hydrophobic surface: 471.113	Hydrophilic surface: 75.802

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.