MMsINC Database Search


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MMsINC code: MMs01587688

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)C(OC(C(=O)Nc1cc(ccc1)C)C)=O

InChI:

InChI=1/C17H16ClNO3/c1-11-5-3-8-15(9-11)19-16(20)12(2)22-17(21)13-6-4-7-14(18)10-13/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)=74.774 kcal/mol

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

Topological Properties
Globularity: 0.0534955	Sterimol/B1: 2.31773	Sterimol/B2: 3.76426	Sterimol/B3: 5.35585
Sterimol/B4: 5.81966	Sterimol/L: 17.4776

Surface and Volume Properties
Accessible surface: 578.867	Positive charged surface: 293.043	Negative charged surface: 285.825	Volume: 295.5
Hydrophobic surface: 488.281	Hydrophilic surface: 90.586

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.