MMsINC Database Search


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MMsINC code: MMs01469178

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccccc1C

InChI:

InChI=1/C17H16ClNO3/c1-12-6-2-4-8-14(12)17(21)22-11-16(20)19-10-13-7-3-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0263 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.91529	SlogP: 3.38802	Reactive groups: 0

Topological Properties
Globularity: 0.0318216	Sterimol/B1: 1.98415	Sterimol/B2: 3.23357	Sterimol/B3: 4.8805
Sterimol/B4: 6.78461	Sterimol/L: 18.4146

Surface and Volume Properties
Accessible surface: 570.493	Positive charged surface: 309.971	Negative charged surface: 260.522	Volume: 294.875
Hydrophobic surface: 492.879	Hydrophilic surface: 77.614

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.