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PUBCHEM-ZINC05784452

MMsINC code: MMs03384812

Type: Ionized
Formula: C₉H₁₂NO₂+

SMILES:

Oc1c2c(CC[NH2+]C2)ccc1O

InChI:

InChI=1/C9H11NO2/c11-8-2-1-6-3-4-10-5-7(6)9(8)12/h1-2,10-12H,3-5H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2758 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 166.2 g/mol	logS: -0.56096	SlogP: -0.01633	Reactive groups: 0

Topological Properties
Globularity: 0.0581609	Sterimol/B1: 2.56191	Sterimol/B2: 2.59903	Sterimol/B3: 2.99005
Sterimol/B4: 5.8599	Sterimol/L: 10.7805

Surface and Volume Properties
Accessible surface: 347.979	Positive charged surface: 264.21	Negative charged surface: 83.7691	Volume: 161.75
Hydrophobic surface: 213.677	Hydrophilic surface: 134.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03384811
PUBCHEM-ZINC05784452