MMsINC Database Search


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MMsINC code: MMs02854287

Type: Neutral
Formula: C₉H₇ClO

SMILES:

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

InChI:

InChI=1/C9H7ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-7H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.665 kcal/mol

Physical Properties
Molecular Weight: 166.607 g/mol	logS: -2.72764	SlogP: 2.7307	Reactive groups: 1

Topological Properties
Globularity: 1.17229e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0988	Sterimol/B3: 3.49717
Sterimol/B4: 4.26089	Sterimol/L: 12.2384

Surface and Volume Properties
Accessible surface: 356.55	Positive charged surface: 130.516	Negative charged surface: 226.034	Volume: 156.25
Hydrophobic surface: 320.464	Hydrophilic surface: 36.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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.