MMsINC Database Search


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MMsINC code: MMs00920051

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)N1CCCCCC1

InChI:

InChI=1/C16H17ClN2O2/c17-13-7-5-6-12(10-13)15-11-14(18-21-15)16(20)19-8-3-1-2-4-9-19/h5-7,10-11H,1-4,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2467 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.30968	SlogP: 4.0112	Reactive groups: 0

Topological Properties
Globularity: 0.0397983	Sterimol/B1: 2.70063	Sterimol/B2: 3.25409	Sterimol/B3: 3.46543
Sterimol/B4: 5.85641	Sterimol/L: 15.9602

Surface and Volume Properties
Accessible surface: 522.217	Positive charged surface: 301.903	Negative charged surface: 220.313	Volume: 280.125
Hydrophobic surface: 478.531	Hydrophilic surface: 43.686

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.