MMsINC Database Search


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MMsINC code: MMs02567336

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccccc1NC(=O)C(OC(=O)c1ccccc1C)C

InChI:

InChI=1/C17H16ClNO3/c1-11-7-3-4-8-13(11)17(21)22-12(2)16(20)19-15-10-6-5-9-14(15)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)=96.4776 kcal/mol

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

Topological Properties
Globularity: 0.0391632	Sterimol/B1: 2.5951	Sterimol/B2: 2.77809	Sterimol/B3: 4.63367
Sterimol/B4: 6.73488	Sterimol/L: 16.7379

Surface and Volume Properties
Accessible surface: 563.654	Positive charged surface: 288.465	Negative charged surface: 275.189	Volume: 295.625
Hydrophobic surface: 495.78	Hydrophilic surface: 67.874

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.