MMsINC Database Search


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MMsINC code: MMs00020279

Type: Neutral
Formula: C₇H₇NO₂

SMILES:

Oc1ccc(cc1)C(=O)N

InChI:

InChI=1/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0002 kcal/mol

Physical Properties
Molecular Weight: 137.138 g/mol	logS: -1.27505	SlogP: 0.4911	Reactive groups: 0

Topological Properties
Globularity: 0.00698154	Sterimol/B1: 2.1179	Sterimol/B2: 2.19023	Sterimol/B3: 2.50085
Sterimol/B4: 5.11682	Sterimol/L: 10.4209

Surface and Volume Properties
Accessible surface: 302.329	Positive charged surface: 172.333	Negative charged surface: 129.996	Volume: 126.25
Hydrophobic surface: 150.42	Hydrophilic surface: 151.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.