MMsINC Database Search


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MMsINC code: MMs03455414

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C15H10Cl2O2/c16-12-5-1-10(14(17)9-12)4-8-15(19)11-2-6-13(18)7-3-11/h1-9,18H/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8615 kcal/mol

Physical Properties
Molecular Weight: 293.149 g/mol	logS: -5.07014	SlogP: 4.5951	Reactive groups: 1

Topological Properties
Globularity: 0.00153485	Sterimol/B1: 2.15105	Sterimol/B2: 2.19268	Sterimol/B3: 3.53767
Sterimol/B4: 5.58235	Sterimol/L: 16.2789

Surface and Volume Properties
Accessible surface: 502.001	Positive charged surface: 185.76	Negative charged surface: 316.241	Volume: 255.375
Hydrophobic surface: 416.343	Hydrophilic surface: 85.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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.