MMsINC Database Search


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MMsINC code: MMs03263355

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

Oc1c(cc(N)cc1C)C

InChI:

InChI=1/C8H11NO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1163 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.06475	SlogP: 1.59124	Reactive groups: 0

Topological Properties
Globularity: 0.0491998	Sterimol/B1: 2.50543	Sterimol/B2: 2.51874	Sterimol/B3: 3.07674
Sterimol/B4: 6.17158	Sterimol/L: 9.50182

Surface and Volume Properties
Accessible surface: 329.995	Positive charged surface: 223.067	Negative charged surface: 106.928	Volume: 144.375
Hydrophobic surface: 232.831	Hydrophilic surface: 97.164

Pharmacophoric Properties
Hydrogen bond donors: 2	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.