MMsINC Database Search


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MMsINC code: MMs00459472

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

Oc1c2NC(=O)CCc2ccc1

InChI:

InChI=1/C9H9NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-3,11H,4-5H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5378 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.29081	SlogP: 1.27687	Reactive groups: 0

Topological Properties
Globularity: 0.0613773	Sterimol/B1: 2.83333	Sterimol/B2: 2.95759	Sterimol/B3: 2.98083
Sterimol/B4: 5.38341	Sterimol/L: 10.0016

Surface and Volume Properties
Accessible surface: 338.837	Positive charged surface: 209.638	Negative charged surface: 129.199	Volume: 152
Hydrophobic surface: 222.553	Hydrophilic surface: 116.284

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.