MMsINC Database Search


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MMsINC code: MMs01480429

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C17H16ClNO3/c1-11-7-9-13(10-8-11)19-16(20)12(2)22-17(21)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9838 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.29846	SlogP: 3.83242	Reactive groups: 0

Topological Properties
Globularity: 0.041186	Sterimol/B1: 3.09945	Sterimol/B2: 3.23473	Sterimol/B3: 4.13802
Sterimol/B4: 5.80061	Sterimol/L: 17.7389

Surface and Volume Properties
Accessible surface: 572.331	Positive charged surface: 303.954	Negative charged surface: 268.378	Volume: 296.75
Hydrophobic surface: 495.88	Hydrophilic surface: 76.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.