MMsINC Database Search


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MMsINC code: MMs03450559

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1nccc2c1c1c3cc(O)ccc3n(c1cc2OC)C

InChI:

InChI=1/C17H13ClN2O2/c1-20-12-4-3-9(21)7-11(12)15-13(20)8-14(22-2)10-5-6-19-17(18)16(10)15/h3-8,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.105 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.76919	SlogP: 4.6065	Reactive groups: 0

Topological Properties
Globularity: 0.0223101	Sterimol/B1: 1.969	Sterimol/B2: 2.71824	Sterimol/B3: 3.05769
Sterimol/B4: 9.01915	Sterimol/L: 13.6351

Surface and Volume Properties
Accessible surface: 503.706	Positive charged surface: 317.776	Negative charged surface: 166.716	Volume: 277.25
Hydrophobic surface: 424.029	Hydrophilic surface: 79.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.