MMsINC Database Search


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MMsINC code: MMs00920043

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C16H17ClN2O2/c1-11-5-7-19(8-6-11)16(20)14-10-15(21-18-14)12-3-2-4-13(17)9-12/h2-4,9-11H,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0668 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.62313	SlogP: 3.8671	Reactive groups: 0

Topological Properties
Globularity: 0.0338609	Sterimol/B1: 2.51107	Sterimol/B2: 2.86483	Sterimol/B3: 4.23852
Sterimol/B4: 5.31373	Sterimol/L: 17.2215

Surface and Volume Properties
Accessible surface: 541.044	Positive charged surface: 308.068	Negative charged surface: 232.976	Volume: 282.375
Hydrophobic surface: 466.142	Hydrophilic surface: 74.902

Pharmacophoric Properties
Hydrogen bond donors: 0	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.