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ACROSORGANICS-ZINC02243698

MMsINC code: MMs00013306

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

OCCC(N)c1ccccc1

InChI:

InChI=1/C9H13NO/c10-9(6-7-11)8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.297 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.04903	SlogP: 1.1643	Reactive groups: 0

Topological Properties
Globularity: 0.109623	Sterimol/B1: 2.79074	Sterimol/B2: 3.55399	Sterimol/B3: 3.56515
Sterimol/B4: 3.78547	Sterimol/L: 12.0447

Surface and Volume Properties
Accessible surface: 362.017	Positive charged surface: 234.513	Negative charged surface: 127.504	Volume: 161.875
Hydrophobic surface: 261.727	Hydrophilic surface: 100.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00013307
ACROSORGANICS-ZINC02243698