MMsINC Database Search


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MMsINC code: MMs00584873

Type: Neutral
Formula: C₁₆H₁₄ClNO

SMILES:

Clc1ccc(cc1)\C=C/C(=O)NCc1ccccc1

InChI:

InChI=1/C16H14ClNO/c17-15-9-6-13(7-10-15)8-11-16(19)18-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,18,19)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8033 kcal/mol

Physical Properties
Molecular Weight: 271.747 g/mol	logS: -4.53902	SlogP: 3.936	Reactive groups: 0

Topological Properties
Globularity: 0.0658923	Sterimol/B1: 3.16294	Sterimol/B2: 3.57253	Sterimol/B3: 4.39545
Sterimol/B4: 4.7051	Sterimol/L: 16.0427

Surface and Volume Properties
Accessible surface: 517.3	Positive charged surface: 267.121	Negative charged surface: 250.18	Volume: 264.875
Hydrophobic surface: 482.814	Hydrophilic surface: 34.486

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.