MMsINC Database Search


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MMsINC code: MMs03509370

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCCCC

InChI:

InChI=1/C13H16ClNO/c1-2-3-10-15-13(16)9-6-11-4-7-12(14)8-5-11/h4-9H,2-3,10H2,1H3,(H,15,16)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4651 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.81532	SlogP: 3.2695	Reactive groups: 0

Topological Properties
Globularity: 0.0101384	Sterimol/B1: 2.3754	Sterimol/B2: 2.37638	Sterimol/B3: 3.38818
Sterimol/B4: 4.60574	Sterimol/L: 18.3199

Surface and Volume Properties
Accessible surface: 500.744	Positive charged surface: 280.081	Negative charged surface: 220.662	Volume: 241.875
Hydrophobic surface: 425.549	Hydrophilic surface: 75.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.