MMsINC Database Search


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MMsINC code: MMs00260861

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₂

SMILES:

ClCCC(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C14H17ClN2O2/c1-19-11-2-3-13-12(8-11)10(9-17-13)5-7-16-14(18)4-6-15/h2-3,8-9,17H,4-7H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5311 kcal/mol

Physical Properties
Molecular Weight: 280.755 g/mol	logS: -2.57996	SlogP: 2.46407	Reactive groups: 1

Topological Properties
Globularity: 0.0453145	Sterimol/B1: 2.54347	Sterimol/B2: 3.20506	Sterimol/B3: 3.30699
Sterimol/B4: 8.10524	Sterimol/L: 16.7493

Surface and Volume Properties
Accessible surface: 540.858	Positive charged surface: 344.286	Negative charged surface: 191.014	Volume: 264.125
Hydrophobic surface: 360.839	Hydrophilic surface: 180.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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.