MMsINC Database Search


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MMsINC code: MMs02554616

Type: Neutral
Formula: C₁₄H₁₆ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NC1CCCC1

InChI:

InChI=1/C14H16ClNO/c15-12-8-5-11(6-9-12)7-10-14(17)16-13-3-1-2-4-13/h5-10,13H,1-4H2,(H,16,17)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0341 kcal/mol

Physical Properties
Molecular Weight: 249.741 g/mol	logS: -3.72704	SlogP: 3.412	Reactive groups: 0

Topological Properties
Globularity: 0.0416423	Sterimol/B1: 2.55701	Sterimol/B2: 3.45911	Sterimol/B3: 3.5494
Sterimol/B4: 5.31603	Sterimol/L: 16.769

Surface and Volume Properties
Accessible surface: 497.153	Positive charged surface: 272.262	Negative charged surface: 224.891	Volume: 246.25
Hydrophobic surface: 455.295	Hydrophilic surface: 41.858

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.