MMsINC Database Search


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MMsINC code: MMs00586596

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1ccccc1\C=C/C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H16ClNO/c18-16-9-5-4-8-15(16)10-11-17(20)19-13-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,19,20)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6324 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -4.60049	SlogP: 3.71207	Reactive groups: 0

Topological Properties
Globularity: 0.075322	Sterimol/B1: 3.47976	Sterimol/B2: 3.57094	Sterimol/B3: 3.94784
Sterimol/B4: 6.05125	Sterimol/L: 15.6799

Surface and Volume Properties
Accessible surface: 546.684	Positive charged surface: 293.236	Negative charged surface: 253.448	Volume: 279.875
Hydrophobic surface: 514.725	Hydrophilic surface: 31.959

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.