MMsINC Database Search


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MMsINC code: MMs00798339

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccccc1CNC(=O)c1ccc(OC(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3983 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.58849	SlogP: 3.8518	Reactive groups: 0

Topological Properties
Globularity: 0.0532205	Sterimol/B1: 2.90608	Sterimol/B2: 2.94567	Sterimol/B3: 5.38383
Sterimol/B4: 5.79549	Sterimol/L: 17.9164

Surface and Volume Properties
Accessible surface: 583.865	Positive charged surface: 315.788	Negative charged surface: 268.077	Volume: 296.875
Hydrophobic surface: 482.53	Hydrophilic surface: 101.335

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.