MMsINC Database Search


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MMsINC code: MMs03246892

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1ccccc1\C=C\C(=O)NCCCOC

InChI:

InChI=1/C13H16ClNO2/c1-17-10-4-9-15-13(16)8-7-11-5-2-3-6-12(11)14/h2-3,5-8H,4,9-10H2,1H3,(H,15,16)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8475 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -3.11553	SlogP: 2.5059	Reactive groups: 0

Topological Properties
Globularity: 0.00876827	Sterimol/B1: 2.37565	Sterimol/B2: 2.37667	Sterimol/B3: 3.8049
Sterimol/B4: 5.29434	Sterimol/L: 18.1551

Surface and Volume Properties
Accessible surface: 518.28	Positive charged surface: 320.083	Negative charged surface: 198.197	Volume: 246.875
Hydrophobic surface: 455.382	Hydrophilic surface: 62.898

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.