MMsINC Database Search


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MMsINC code: MMs01207998

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)CC)ccc1-c1oc2c(n1)cc(Cl)cc2

InChI:

InChI=1/C16H12Cl2N2O2/c1-2-15(21)19-10-4-5-11(12(18)8-10)16-20-13-7-9(17)3-6-14(13)22-16/h3-8H,2H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1955 kcal/mol

Physical Properties
Molecular Weight: 335.19 g/mol	logS: -6.58035	SlogP: 5.1501	Reactive groups: 0

Topological Properties
Globularity: 0.00995687	Sterimol/B1: 2.54915	Sterimol/B2: 3.16792	Sterimol/B3: 3.24108
Sterimol/B4: 5.41794	Sterimol/L: 18.9336

Surface and Volume Properties
Accessible surface: 561.591	Positive charged surface: 281.027	Negative charged surface: 280.564	Volume: 284.625
Hydrophobic surface: 464.406	Hydrophilic surface: 97.185

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.