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ACROSORGANICS-ZINC04804219

MMsINC code: MMs00018595

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

OC1(CCNCC1)c1ccccc1

InChI:

InChI=1/C11H15NO/c13-11(6-8-12-9-7-11)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6359 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.47522	SlogP: 1.5691	Reactive groups: 0

Topological Properties
Globularity: 0.133773	Sterimol/B1: 3.12309	Sterimol/B2: 3.30512	Sterimol/B3: 3.4716
Sterimol/B4: 3.78338	Sterimol/L: 11.7674

Surface and Volume Properties
Accessible surface: 377.508	Positive charged surface: 264.833	Negative charged surface: 112.675	Volume: 185.75
Hydrophobic surface: 318.877	Hydrophilic surface: 58.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00018596
ACROSORGANICS-ZINC04804219