MMsINC Database Search


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MMsINC code: MMs01230025

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)CCNC(=O)COc1ccccc1

InChI:

InChI=1/C16H16ClNO2/c17-14-8-6-13(7-9-14)10-11-18-16(19)12-20-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0918 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.17149	SlogP: 3.07767	Reactive groups: 0

Topological Properties
Globularity: 0.0345495	Sterimol/B1: 3.50946	Sterimol/B2: 3.61928	Sterimol/B3: 3.61932
Sterimol/B4: 4.21661	Sterimol/L: 19.9087

Surface and Volume Properties
Accessible surface: 564.608	Positive charged surface: 299.262	Negative charged surface: 265.346	Volume: 278
Hydrophobic surface: 502.283	Hydrophilic surface: 62.325

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.