MMsINC Database Search


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MMsINC code: MMs00585425

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1ccc(cc1)\C=C/C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1776 kcal/mol

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

Topological Properties
Globularity: 0.0721678	Sterimol/B1: 3.4831	Sterimol/B2: 3.91858	Sterimol/B3: 4.62441
Sterimol/B4: 6.17083	Sterimol/L: 15.322

Surface and Volume Properties
Accessible surface: 549.535	Positive charged surface: 292.134	Negative charged surface: 257.401	Volume: 280.125
Hydrophobic surface: 516.754	Hydrophilic surface: 32.781

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.