MMsINC Database Search


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MMsINC code: MMs00696044

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7276 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.99987	SlogP: 4.1591	Reactive groups: 0

Topological Properties
Globularity: 0.0162608	Sterimol/B1: 2.59971	Sterimol/B2: 3.46687	Sterimol/B3: 3.5983
Sterimol/B4: 7.07677	Sterimol/L: 18.8857

Surface and Volume Properties
Accessible surface: 576.175	Positive charged surface: 323.063	Negative charged surface: 253.112	Volume: 294.875
Hydrophobic surface: 486.363	Hydrophilic surface: 89.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.