MMsINC Database Search


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MMsINC code: MMs01580038

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1cc(ccc1)C)C)=O

InChI:

InChI=1/C17H16ClNO3/c1-11-6-5-7-13(10-11)19-16(20)12(2)22-17(21)14-8-3-4-9-15(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)=84.9062 kcal/mol

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

Topological Properties
Globularity: 0.0540059	Sterimol/B1: 2.31198	Sterimol/B2: 4.16518	Sterimol/B3: 4.76021
Sterimol/B4: 5.38237	Sterimol/L: 17.4474

Surface and Volume Properties
Accessible surface: 572.565	Positive charged surface: 302.828	Negative charged surface: 269.737	Volume: 295.125
Hydrophobic surface: 491.167	Hydrophilic surface: 81.398

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.