MMsINC Database Search


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MMsINC code: MMs01479796

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(C(NNC(=O)c2ccccc2O)=C)c1O

InChI:

InChI=1/C15H12Cl2N2O3/c1-8(11-6-9(16)7-12(17)14(11)21)18-19-15(22)10-4-2-3-5-13(10)20/h2-7,18,20-21H,1H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8384 kcal/mol

Physical Properties
Molecular Weight: 339.178 g/mol	logS: -4.30266	SlogP: 3.3099	Reactive groups: 1

Topological Properties
Globularity: 0.0470879	Sterimol/B1: 2.21538	Sterimol/B2: 3.2823	Sterimol/B3: 4.58996
Sterimol/B4: 6.54658	Sterimol/L: 16.617

Surface and Volume Properties
Accessible surface: 555.106	Positive charged surface: 238.437	Negative charged surface: 316.669	Volume: 287.375
Hydrophobic surface: 391.517	Hydrophilic surface: 163.589

Pharmacophoric Properties
Hydrogen bond donors: 4	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.