MMsINC Database Search


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MMsINC code: MMs00846818

Type: Neutral
Formula: C₁₅H₁₆ClNO₃

SMILES:

Clc1cc(NCc2cccc(OC)c2O)ccc1OC

InChI:

InChI=1/C15H16ClNO3/c1-19-13-7-6-11(8-12(13)16)17-9-10-4-3-5-14(20-2)15(10)18/h3-8,17-18H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3338 kcal/mol

Physical Properties
Molecular Weight: 293.75 g/mol	logS: -3.42234	SlogP: 3.9413	Reactive groups: 0

Topological Properties
Globularity: 0.0523221	Sterimol/B1: 2.34563	Sterimol/B2: 3.71823	Sterimol/B3: 3.80909
Sterimol/B4: 5.6571	Sterimol/L: 17.2288

Surface and Volume Properties
Accessible surface: 538.619	Positive charged surface: 351.091	Negative charged surface: 187.527	Volume: 274.625
Hydrophobic surface: 471.664	Hydrophilic surface: 66.955

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.