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MMsINC code: MMs03277047

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCCCCC

InChI:

InChI=1/C14H18ClNO/c1-2-3-4-11-16-14(17)10-7-12-5-8-13(15)9-6-12/h5-10H,2-4,11H2,1H3,(H,16,17)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3843 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -4.33054	SlogP: 3.6596	Reactive groups: 0

Topological Properties
Globularity: 0.00989517	Sterimol/B1: 2.3754	Sterimol/B2: 2.37625	Sterimol/B3: 3.96
Sterimol/B4: 4.02565	Sterimol/L: 19.4871

Surface and Volume Properties
Accessible surface: 534.134	Positive charged surface: 308.776	Negative charged surface: 225.358	Volume: 258.375
Hydrophobic surface: 458.727	Hydrophilic surface: 75.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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.