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MMsINC code: MMs03193350

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1cc(C(O)=O)c(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C17H16ClNO3/c1-2-13(11-6-4-3-5-7-11)16(20)19-15-9-8-12(18)10-14(15)17(21)22/h3-10,13H,2H2,1H3,(H,19,20)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9531 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.83702	SlogP: 4.1705	Reactive groups: 0

Topological Properties
Globularity: 0.0727267	Sterimol/B1: 2.39312	Sterimol/B2: 3.59557	Sterimol/B3: 3.97786
Sterimol/B4: 7.81405	Sterimol/L: 15.1626

Surface and Volume Properties
Accessible surface: 542.818	Positive charged surface: 287.533	Negative charged surface: 255.286	Volume: 292
Hydrophobic surface: 416.986	Hydrophilic surface: 125.832

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03193351
PUBCHEM-ZINC05049177