MMsINC Database Search


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MMsINC code: MMs03397542

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccc(OCc2[nH]c3cc(ccc3n2)C)cc1

InChI:

InChI=1/C15H13ClN2O/c1-10-2-7-13-14(8-10)18-15(17-13)9-19-12-5-3-11(16)4-6-12/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3347 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -4.66289	SlogP: 4.37012	Reactive groups: 0

Topological Properties
Globularity: 0.00542689	Sterimol/B1: 2.37917	Sterimol/B2: 2.51229	Sterimol/B3: 2.67176
Sterimol/B4: 5.62079	Sterimol/L: 17.9407

Surface and Volume Properties
Accessible surface: 513.211	Positive charged surface: 270.495	Negative charged surface: 242.717	Volume: 254.375
Hydrophobic surface: 461.364	Hydrophilic surface: 51.847

Pharmacophoric Properties
Hydrogen bond donors: 2	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.