MMsINC Database Search


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MMsINC code: MMs00598058

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)N1C(CCC1=O)c1ccccc1

InChI:

InChI=1/C17H14ClNO2/c18-14-8-6-13(7-9-14)17(21)19-15(10-11-16(19)20)12-4-2-1-3-5-12/h1-9,15H,10-11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.292 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.54705	SlogP: 3.9394	Reactive groups: 0

Topological Properties
Globularity: 0.241557	Sterimol/B1: 2.45338	Sterimol/B2: 3.06978	Sterimol/B3: 4.93523
Sterimol/B4: 8.13377	Sterimol/L: 12.6144

Surface and Volume Properties
Accessible surface: 482.275	Positive charged surface: 227.499	Negative charged surface: 254.776	Volume: 273.75
Hydrophobic surface: 412.347	Hydrophilic surface: 69.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.