MMsINC Database Search


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MMsINC code: MMs00123124

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C18H13ClN2O2/c19-14-8-11-17(20-12-14)21-18(22)13-6-9-16(10-7-13)23-15-4-2-1-3-5-15/h1-12H,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7055 kcal/mol

Physical Properties
Molecular Weight: 324.767 g/mol	logS: -4.92499	SlogP: 4.7796	Reactive groups: 0

Topological Properties
Globularity: 0.0445025	Sterimol/B1: 2.43694	Sterimol/B2: 3.28448	Sterimol/B3: 4.47979
Sterimol/B4: 4.89251	Sterimol/L: 19.6639

Surface and Volume Properties
Accessible surface: 567.003	Positive charged surface: 290.946	Negative charged surface: 276.057	Volume: 295.375
Hydrophobic surface: 513.395	Hydrophilic surface: 53.608

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.