MMsINC Database Search


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MMsINC code: MMs02460861

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1cc(C)c(N=O)cc1C

InChI:

InChI=1/C8H9NO2/c1-5-4-8(10)6(2)3-7(5)9-11/h3-4,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2659 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.80081	SlogP: 2.40694	Reactive groups: 0

Topological Properties
Globularity: 0.0385113	Sterimol/B1: 2.45174	Sterimol/B2: 2.50702	Sterimol/B3: 4.34635
Sterimol/B4: 4.5692	Sterimol/L: 9.67195

Surface and Volume Properties
Accessible surface: 333.304	Positive charged surface: 178.558	Negative charged surface: 154.747	Volume: 146.375
Hydrophobic surface: 280.543	Hydrophilic surface: 52.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.