MMsINC Database Search


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MMsINC code: MMs02692741

Type: Neutral
Formula: C₉H₈ClNO

SMILES:

Cl\C(=C/c1ccccc1)\C(=O)N

InChI:

InChI=1/C9H8ClNO/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H2,11,12)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1016 kcal/mol

Physical Properties
Molecular Weight: 181.622 g/mol	logS: -2.97365	SlogP: 1.8605	Reactive groups: 1

Topological Properties
Globularity: 0.0212889	Sterimol/B1: 2.49687	Sterimol/B2: 2.86773	Sterimol/B3: 3.43275
Sterimol/B4: 4.28649	Sterimol/L: 12.1634

Surface and Volume Properties
Accessible surface: 359.155	Positive charged surface: 178.466	Negative charged surface: 180.689	Volume: 165.25
Hydrophobic surface: 253.585	Hydrophilic surface: 105.57

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.