MMsINC Database Search


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MMsINC code: MMs00716362

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCCCOC

InChI:

InChI=1/C13H16ClNO2/c1-17-9-3-8-15-13(16)7-6-11-4-2-5-12(14)10-11/h2,4-7,10H,3,8-9H2,1H3,(H,15,16)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6736 kcal/mol

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

Topological Properties
Globularity: 0.00875449	Sterimol/B1: 2.3754	Sterimol/B2: 2.37584	Sterimol/B3: 4.20313
Sterimol/B4: 4.889	Sterimol/L: 18.1568

Surface and Volume Properties
Accessible surface: 521.241	Positive charged surface: 314.089	Negative charged surface: 207.152	Volume: 247.5
Hydrophobic surface: 459.951	Hydrophilic surface: 61.29

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.