MMsINC Database Search


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MMsINC code: MMs02189952

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)=48.9531 kcal/mol

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

Topological Properties
Globularity: 0.0320644	Sterimol/B1: 3.4527	Sterimol/B2: 3.61706	Sterimol/B3: 3.62006
Sterimol/B4: 4.3776	Sterimol/L: 19.9741

Surface and Volume Properties
Accessible surface: 566.4	Positive charged surface: 281.453	Negative charged surface: 284.947	Volume: 282.625
Hydrophobic surface: 513.07	Hydrophilic surface: 53.33

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.