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MMsINC code: MMs00811343

Type: Ionized
Formula: C₁₇H₁₅ClNO₃-

SMILES:

Clc1cc(NC(=O)CCCc2ccccc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C17H16ClNO3/c18-13-9-10-14(17(21)22)15(11-13)19-16(20)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9165 kcal/mol

Physical Properties
Molecular Weight: 316.764 g/mol	logS: -4.77762	SlogP: 2.66487	Reactive groups: 0

Topological Properties
Globularity: 0.040286	Sterimol/B1: 3.63917	Sterimol/B2: 3.64589	Sterimol/B3: 4.96547
Sterimol/B4: 5.60665	Sterimol/L: 17.621

Surface and Volume Properties
Accessible surface: 566.793	Positive charged surface: 274.396	Negative charged surface: 292.396	Volume: 292.375
Hydrophobic surface: 455.31	Hydrophilic surface: 111.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs00811342
CHEMBRIDGE-ZINC04915550