MMsINC Database Search


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MMsINC code: MMs03424106

Type: Neutral
Formula: C₁₇H₂₄ClNO

SMILES:

Clc1ccccc1\C=C/C(=O)N(CCCC)CCCC

InChI:

InChI=1/C17H24ClNO/c1-3-5-13-19(14-6-4-2)17(20)12-11-15-9-7-8-10-16(15)18/h7-12H,3-6,13-14H2,1-2H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0945 kcal/mol

Physical Properties
Molecular Weight: 293.838 g/mol	logS: -4.75353	SlogP: 4.782	Reactive groups: 0

Topological Properties
Globularity: 0.150916	Sterimol/B1: 2.38596	Sterimol/B2: 4.2832	Sterimol/B3: 4.70074
Sterimol/B4: 10.7591	Sterimol/L: 13.9692

Surface and Volume Properties
Accessible surface: 584.676	Positive charged surface: 372.574	Negative charged surface: 212.103	Volume: 308.375
Hydrophobic surface: 529.376	Hydrophilic surface: 55.3

Pharmacophoric Properties
Hydrogen bond donors: 0	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.