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ACROSORGANICS-ZINC00033882

MMsINC code: MMs00002855

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

Oc1cc(ccc1O)CCN

InChI:

InChI=1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7404 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -0.38737	SlogP: 0.59897	Reactive groups: 0

Topological Properties
Globularity: 0.064188	Sterimol/B1: 2.54909	Sterimol/B2: 2.59603	Sterimol/B3: 2.91959
Sterimol/B4: 5.21014	Sterimol/L: 11.6459

Surface and Volume Properties
Accessible surface: 351.941	Positive charged surface: 246.055	Negative charged surface: 105.886	Volume: 152.375
Hydrophobic surface: 187.506	Hydrophilic surface: 164.435

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00002856
ACROSORGANICS-ZINC00033882