MMsINC Database Search


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MMsINC code: MMs01480523

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccccc1C(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1216 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.44517	SlogP: 3.75234	Reactive groups: 0

Topological Properties
Globularity: 0.0171346	Sterimol/B1: 2.69883	Sterimol/B2: 2.77671	Sterimol/B3: 3.2312
Sterimol/B4: 6.16044	Sterimol/L: 17.8054

Surface and Volume Properties
Accessible surface: 572.852	Positive charged surface: 311.691	Negative charged surface: 261.161	Volume: 294
Hydrophobic surface: 496.713	Hydrophilic surface: 76.139

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.