MMsINC Database Search


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MMsINC code: MMs03217585

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

OC1C=Cc2ncccc2C1O

InChI:

InChI=1/C9H9NO2/c11-8-4-3-7-6(9(8)12)2-1-5-10-7/h1-5,8-9,11-12H/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6804 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -0.47636	SlogP: 0.5982	Reactive groups: 0

Topological Properties
Globularity: 0.185502	Sterimol/B1: 3.23879	Sterimol/B2: 3.30687	Sterimol/B3: 3.6509
Sterimol/B4: 4.46529	Sterimol/L: 9.64958

Surface and Volume Properties
Accessible surface: 340.502	Positive charged surface: 232.117	Negative charged surface: 108.385	Volume: 154.125
Hydrophobic surface: 216	Hydrophilic surface: 124.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.