MMsINC Database Search


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MMsINC code: MMs01587676

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C17H16ClNO3/c1-12(16(20)19-11-13-6-3-2-4-7-13)22-17(21)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8977 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.76858	SlogP: 3.4681	Reactive groups: 0

Topological Properties
Globularity: 0.0587937	Sterimol/B1: 2.22724	Sterimol/B2: 2.58781	Sterimol/B3: 5.71468
Sterimol/B4: 6.30089	Sterimol/L: 18.5004

Surface and Volume Properties
Accessible surface: 588.094	Positive charged surface: 294.897	Negative charged surface: 293.197	Volume: 297.75
Hydrophobic surface: 489.398	Hydrophilic surface: 98.696

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.