MMsINC Database Search


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MMsINC code: MMs00720567

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccc(OCC(=O)NCCCc2ccccc2)cc1C

InChI:

InChI=1/C18H20ClNO2/c1-14-12-16(9-10-17(14)19)22-13-18(21)20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3468 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.53373	SlogP: 3.77619	Reactive groups: 0

Topological Properties
Globularity: 0.0259633	Sterimol/B1: 2.91643	Sterimol/B2: 3.61583	Sterimol/B3: 3.61945
Sterimol/B4: 5.42763	Sterimol/L: 20.3986

Surface and Volume Properties
Accessible surface: 615.849	Positive charged surface: 352.96	Negative charged surface: 262.889	Volume: 312.75
Hydrophobic surface: 556.261	Hydrophilic surface: 59.588

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.